1-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-diazepane

• ChemBase ID: 461431
• Molecular Formular: C22H35N5O
• Molecular Mass: 385.5462
• Monoisotopic Mass: 385.28416077
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N1CCCNCC1
• Canonical SMILES: O=C(N1CCNCCC1)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H35N5O/c28-22(26-13-2-8-23-11-16-26)20-3-1-12-27(18-20)21-6-14-25(15-7-21)17-19-4-9-24-10-5-19/h4-5,9-10,20-21,23H,1-3,6-8,11-18H2
• InChIKey: JVSGMXRMWGINDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-diazepane
• IUPAC Traditional name: 1-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-diazepane
• Synonyms: 3-(1,4-diazepan-1-ylcarbonyl)-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.79
• LOG S: -1.39
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -7.452835
• LogD (pH = 7.4): -3.832394
• Log P: 0.11723529
• Molar Refractivity: 113.3592 cm^3
• Polarizability: 44.339455 Å^3
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1