N-(pyridin-2-ylmethyl)-1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 423636
• 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)NCc3ncccc3)CCC2)CC1)N1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)N1CCCC1)NCc1ccccn1
• InChI: InChI=1S/C22H33N5O2/c28-21(24-16-19-7-1-2-10-23-19)18-6-5-13-27(17-18)20-8-14-26(15-9-20)22(29)25-11-3-4-12-25/h1-2,7,10,18,20H,3-6,8-9,11-17H2,(H,24,28)
• InChIKey: KMZTURVBCWKDBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(pyridin-2-ylmethyl)-1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(pyridin-2-ylmethyl)-1'-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.191863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1882586
• LogD (pH = 7.4): -1.8538842
• Log P: 0.19749813
• 摩尔折射率: 112.6018 cm^3
• 极化性: 43.63223 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