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

• ChemBase编号: 847316
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}piperidine-4-carboxamide
• IUPAC传统名: 1-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}piperidine-4-carboxamide
• 别名: 1-(5-{[3-(3-methylbutanoyl)piperidin-1-yl]carbonyl}pyridin-2-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.771707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9256773
• LogD (pH = 7.4): 2.0117774
• Log P: 2.0130024
• 摩尔折射率: 113.2746 cm^3
• 极化性: 42.71089 Å^3
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.69
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 6