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2-{1-[1-(propan-2-yl)piperidine-4-carbonyl]piperidin-2-yl}-1H-1,3-benzodiazole
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ChemBase ID:
360443
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Molecular Formular:
C21H30N4O
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Molecular Mass:
354.4891
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Monoisotopic Mass:
354.2419616
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SMILES and InChIs
SMILES:
c1(nc2c([nH]1)cccc2)C1N(C(=O)C2CCN(CC2)C(C)C)CCCC1
Canonical SMILES:
CC(N1CCC(CC1)C(=O)N1CCCCC1c1nc2c([nH]1)cccc2)C
InChI:
InChI=1S/C21H30N4O/c1-15(2)24-13-10-16(11-14-24)21(26)25-12-6-5-9-19(25)20-22-17-7-3-4-8-18(17)23-20/h3-4,7-8,15-16,19H,5-6,9-14H2,1-2H3,(H,22,23)
InChIKey:
FMXNSTQGIKJQJZ-UHFFFAOYSA-N
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Cite this record
CBID:360443 http://www.chembase.cn/molecule-360443.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{1-[1-(propan-2-yl)piperidine-4-carbonyl]piperidin-2-yl}-1H-1,3-benzodiazole
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IUPAC Traditional name
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2-[1-(1-isopropylpiperidine-4-carbonyl)piperidin-2-yl]-1H-1,3-benzodiazole
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Synonyms
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2-{1-[(1-isopropyl-4-piperidinyl)carbonyl]-2-piperidinyl}-1H-benzimidazole
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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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11.394456
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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-0.61914515
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LogD (pH = 7.4)
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0.89532596
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Log P
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2.8232927
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Molar Refractivity
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103.8904 cm3
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Polarizability
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41.72494 Å3
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Polar Surface Area
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52.23 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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3.07
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LOG S
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-4.41
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Polar Surface Area
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52.23 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent