1-cyclobutanecarbonyl-N-(1-phenylpiperidin-4-yl)piperidine-4-carboxamide

• ChemBase编号: 666361
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NC2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H31N3O2/c26-21(17-9-13-25(14-10-17)22(27)18-5-4-6-18)23-19-11-15-24(16-12-19)20-7-2-1-3-8-20/h1-3,7-8,17-19H,4-6,9-16H2,(H,23,26)
• InChIKey: LFWQBCCKXVZWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-(1-phenylpiperidin-4-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-(1-phenylpiperidin-4-yl)piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-(1-phenyl-4-piperidinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.85366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8372272
• LogD (pH = 7.4): 2.045771
• Log P: 2.049199
• 摩尔折射率: 107.3099 cm^3
• 极化性: 41.16408 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.53
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4