1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 630965
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NCCc3ccccc3)CC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)C1CC1)NCCc1ccccc1
• InChI: InChI=1S/C23H33N3O2/c27-22(24-13-8-18-4-2-1-3-5-18)19-9-14-25(15-10-19)21-11-16-26(17-12-21)23(28)20-6-7-20/h1-5,19-21H,6-17H2,(H,24,27)
• InChIKey: KTVZYEJFMVEOAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-(2-phenylethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.042475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5828428
• LogD (pH = 7.4): -0.1260279
• Log P: 1.7266445
• 摩尔折射率: 111.578 cm^3
• 极化性: 43.39196 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.77
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6