N-cyclopropyl-1-[1-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 494334
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccc(=O)n(c1)C)NC1CC1
• InChI: InChI=1S/C21H30N4O3/c1-23-13-16(4-7-19(23)26)21(28)24-11-8-18(9-12-24)25-10-2-3-15(14-25)20(27)22-17-5-6-17/h4,7,13,15,17-18H,2-3,5-6,8-12,14H2,1H3,(H,22,27)
• InChIKey: VDKBMRHNUXSVJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[1-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[1-(1-methyl-6-oxopyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.673792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9243908
• LogD (pH = 7.4): -2.6196463
• Log P: -0.54587644
• Molar Refractivity: 108.1659 cm^3
• Polarizability: 41.1803 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.89
• LOG S: -2.57
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 4