N-(pyridin-3-ylmethyl)-1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 543647
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1)N1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)N1CCCC1)NCc1cccnc1
• InChI: InChI=1S/C22H33N5O2/c28-21(24-16-18-5-3-9-23-15-18)19-6-4-12-27(17-19)20-7-13-26(14-8-20)22(29)25-10-1-2-11-25/h3,5,9,15,19-20H,1-2,4,6-8,10-14,16-17H2,(H,24,28)
• InChIKey: JKPPJADPWFAEAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(pyridin-3-ylmethyl)-1'-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.310301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3275077
• LogD (pH = 7.4): -1.9579586
• Log P: 0.116026245
• 摩尔折射率: 113.124 cm^3
• 极化性: 43.631393 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.49
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4