1-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}piperidine-4-carboxamide

• ChemBase ID: 847316
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: N1(C(=O)c2cnc(N3CCC(C(=O)N)CC3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CCC(CC1)C(=O)N)C
• InChI: InChI=1S/C22H32N4O3/c1-15(2)12-19(27)18-4-3-9-26(14-18)22(29)17-5-6-20(24-13-17)25-10-7-16(8-11-25)21(23)28/h5-6,13,15-16,18H,3-4,7-12,14H2,1-2H3,(H2,23,28)
• InChIKey: WMZXBAMOMGGYOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}piperidine-4-carboxamide
• Synonyms: 1-(5-{[3-(3-methylbutanoyl)piperidin-1-yl]carbonyl}pyridin-2-yl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.771707
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9256773
• LogD (pH = 7.4): 2.0117774
• Log P: 2.0130024
• Molar Refractivity: 113.2746 cm^3
• Polarizability: 42.71089 Å^3
• Polar Surface Area: 96.6 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: 0.31
• LOG S: -3.69
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 6