N-benzyl-1-(1-cyclopentanecarbonylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 865218
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: N1(C(=O)C2CCCC2)CCC(N2CC(C(=O)NCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CCCC1)NCc1ccccc1
• InChI: InChI=1S/C24H35N3O2/c28-23(25-17-19-7-2-1-3-8-19)21-11-6-14-27(18-21)22-12-15-26(16-13-22)24(29)20-9-4-5-10-20/h1-3,7-8,20-22H,4-6,9-18H2,(H,25,28)
• InChIKey: NGHDKLYSESGYFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(1-cyclopentanecarbonylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-(1-cyclopentanecarbonylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-benzyl-1'-(cyclopentylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.617259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9098511
• LogD (pH = 7.4): 0.35066423
• Log P: 2.4830282
• 摩尔折射率: 115.871 cm^3
• 极化性: 45.232613 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.78
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5