N-cyclopropyl-1-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)piperidine-3-carboxamide

• ChemBase ID: 465997
• Molecular Formular: C22H35N5O
• Molecular Mass: 385.5462
• Monoisotopic Mass: 385.28416077
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnc(N(C)C)cc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccc(nc1)N(C)C)NC1CC1
• InChI: InChI=1S/C22H35N5O/c1-25(2)21-8-5-17(14-23-21)15-26-12-9-20(10-13-26)27-11-3-4-18(16-27)22(28)24-19-6-7-19/h5,8,14,18-20H,3-4,6-7,9-13,15-16H2,1-2H3,(H,24,28)
• InChIKey: UKKURWJWSPRBIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-{[6-(dimethylamino)pyridin-3-yl]methyl}-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.892814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0867646
• LogD (pH = 7.4): -1.1404414
• Log P: 1.5375937
• Molar Refractivity: 114.795 cm^3
• Polarizability: 43.948788 Å^3
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -3.02
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 6