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

• ChemBase编号: 334606
• 分子式: C24H29ClN4O2
• 平均质量: 440.96566
• 单一同位素质量: 440.19790387
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NCc3ncccc3)CC2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(cc1)Cl)NCc1ccccn1
• InChI: InChI=1S/C24H29ClN4O2/c25-20-6-4-19(5-7-20)24(31)29-15-10-22(11-16-29)28-13-8-18(9-14-28)23(30)27-17-21-3-1-2-12-26-21/h1-7,12,18,22H,8-11,13-17H2,(H,27,30)
• InChIKey: VYHBTGMLRALOII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-chlorobenzoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(4-chlorobenzoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(4-chlorobenzoyl)-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): -1.3391551
• LogD (pH = 7.4): 0.14884068
• Log P: 1.9802058
• 摩尔折射率: 122.22 cm^3
• 极化性: 47.10362 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: 0.69
• LOG S: -4.83
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5