1-(1-{4-[(benzylcarbamoyl)methyl]phenyl}piperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 738012
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: N1(CC(C(=O)N)CCC1)C1CCN(c2ccc(CC(=O)NCc3ccccc3)cc2)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)N1CCCC(C1)C(=O)N)NCc1ccccc1
• InChI: InChI=1S/C26H34N4O2/c27-26(32)22-7-4-14-30(19-22)24-12-15-29(16-13-24)23-10-8-20(9-11-23)17-25(31)28-18-21-5-2-1-3-6-21/h1-3,5-6,8-11,22,24H,4,7,12-19H2,(H2,27,32)(H,28,31)
• InChIKey: LYPVTAMJEOWVOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{4-[(benzylcarbamoyl)methyl]phenyl}piperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-{4-[(benzylcarbamoyl)methyl]phenyl}piperidin-4-yl)piperidine-3-carboxamide
• 别名: 1'-{4-[2-(benzylamino)-2-oxoethyl]phenyl}-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.682366
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.144661
• LogD (pH = 7.4): -0.14233337
• Log P: 2.3091261
• 摩尔折射率: 128.6269 cm^3
• 极化性: 49.329643 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.77
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7