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

• ChemBase编号: 409235
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C25H32N4O2/c1-19-5-2-7-21(15-19)25(31)28-13-9-23(10-14-28)29-12-4-8-22(18-29)24(30)27-17-20-6-3-11-26-16-20/h2-3,5-7,11,15-16,22-23H,4,8-10,12-14,17-18H2,1H3,(H,27,30)
• InChIKey: HKESFMXRYVETQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.286672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.482178
• LogD (pH = 7.4): -0.12046049
• Log P: 1.964018
• 摩尔折射率: 122.8246 cm^3
• 极化性: 46.993034 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: 1.06
• LOG S: -1.87
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5