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N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-3-(pyridin-3-yl)propanamide
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ChemBase ID:
863215
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Molecular Formular:
C28H37N3O2
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Molecular Mass:
447.61228
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Monoisotopic Mass:
447.28857744
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SMILES and InChIs
SMILES:
N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CCc2cnccc2)CC2OCCC2)CC1
Canonical SMILES:
O=C(N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)CCc1cccnc1
InChI:
InChI=1S/C28H37N3O2/c32-28(10-9-22-5-3-13-29-19-22)31(21-27-8-4-16-33-27)20-23-11-14-30(15-12-23)26-17-24-6-1-2-7-25(24)18-26/h1-3,5-7,13,19,23,26-27H,4,8-12,14-18,20-21H2
InChIKey:
CCHGTDPAUBIOMX-UHFFFAOYSA-N
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Cite this record
CBID:863215 http://www.chembase.cn/molecule-863215.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-3-(pyridin-3-yl)propanamide
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IUPAC Traditional name
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N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-3-(pyridin-3-yl)propanamide
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Synonyms
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N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-3-(3-pyridinyl)-N-(tetrahydro-2-furanylmethyl)propanamide
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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)
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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0.013998054
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LogD (pH = 7.4)
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1.3706732
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Log P
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3.4970856
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Molar Refractivity
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132.2965 cm3
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Polarizability
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51.42331 Å3
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Polar Surface Area
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45.67 Å2
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Rotatable Bonds
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8
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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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0
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Log P
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3.15
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LOG S
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-4.51
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Polar Surface Area
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45.67 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent