N-cyclopropyl-1-[1-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 543977
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)cc(=O)n(cc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccn(c(=O)c1)C)NC1CC1
• InChI: InChI=1S/C21H30N4O3/c1-23-10-6-15(13-19(23)26)21(28)24-11-7-18(8-12-24)25-9-2-3-16(14-25)20(27)22-17-4-5-17/h6,10,13,16-18H,2-5,7-9,11-12,14H2,1H3,(H,22,27)
• InChIKey: VDZFSNIKRIPVCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[1-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[1-(1-methyl-2-oxopyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-[(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.673792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9243903
• 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