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1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-[2-(propan-2-yloxy)ethyl]piperidine-3-carboxamide
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ChemBase ID:
370301
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Molecular Formular:
C25H39N3O2
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Molecular Mass:
413.59606
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Monoisotopic Mass:
413.3042275
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SMILES and InChIs
SMILES:
N1(CC(C(=O)NCCOC(C)C)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
Canonical SMILES:
CC(OCCNC(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)C
InChI:
InChI=1S/C25H39N3O2/c1-19(2)30-15-11-26-25(29)22-8-5-12-28(18-22)23-9-13-27(14-10-23)24-16-20-6-3-4-7-21(20)17-24/h3-4,6-7,19,22-24H,5,8-18H2,1-2H3,(H,26,29)
InChIKey:
AVQOZGREYHGUHQ-UHFFFAOYSA-N
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Cite this record
CBID:370301 http://www.chembase.cn/molecule-370301.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-[2-(propan-2-yloxy)ethyl]piperidine-3-carboxamide
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IUPAC Traditional name
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1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(2-isopropoxyethyl)piperidine-3-carboxamide
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Synonyms
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1'-(2,3-dihydro-1H-inden-2-yl)-N-(2-isopropoxyethyl)-1,4'-bipiperidine-3-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.829841
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-2.9139569
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LogD (pH = 7.4)
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-0.473762
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Log P
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2.7019246
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Molar Refractivity
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122.9443 cm3
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Polarizability
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47.936855 Å3
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Polar Surface Area
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44.81 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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3.49
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LOG S
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-5.2
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Polar Surface Area
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44.81 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent