1-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 648691
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NCc3ncccc3)CC2)CC1)c1c(cc(cc1)C)C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(cc1C)C)NCc1ccccn1
• InChI: InChI=1S/C26H34N4O2/c1-19-6-7-24(20(2)17-19)26(32)30-15-10-23(11-16-30)29-13-8-21(9-14-29)25(31)28-18-22-5-3-4-12-27-22/h3-7,12,17,21,23H,8-11,13-16,18H2,1-2H3,(H,28,31)
• InChIKey: WKIJPUYWWYMAGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(2,4-dimethylbenzoyl)-N-(2-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.433882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9239905
• LogD (pH = 7.4): 0.5513821
• Log P: 2.403004
• 摩尔折射率: 127.4976 cm^3
• 极化性: 48.759537 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -4.92
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5