1-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 409403
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: C(=O)(c1cc(cc(c1)C)C)N1CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1cc(C)cc(c1)C)NCc1cccnc1
• InChI: InChI=1S/C26H34N4O2/c1-19-14-20(2)16-23(15-19)26(32)30-12-7-24(8-13-30)29-10-5-22(6-11-29)25(31)28-18-21-4-3-9-27-17-21/h3-4,9,14-17,22,24H,5-8,10-13,18H2,1-2H3,(H,28,31)
• InChIKey: AKGFHBCBCKGASO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(3,5-dimethylbenzoyl)-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.485263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0550987
• LogD (pH = 7.4): 0.48225555
• Log P: 2.321532
• 摩尔折射率: 128.0198 cm^3
• 极化性: 48.75784 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: -4.91
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5