N-cyclopropyl-1-[1-(2-oxo-4-phenylbutanoyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 412379
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1)C(=O)CCc1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)C(=O)CCc1ccccc1)NC1CC1
• InChI: InChI=1S/C24H33N3O3/c28-22(9-6-18-4-2-1-3-5-18)24(30)27-16-12-21(13-17-27)26-14-10-19(11-15-26)23(29)25-20-7-8-20/h1-5,19-21H,6-17H2,(H,25,29)
• InChIKey: YCLLKTHRCRLVPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(2-oxo-4-phenylbutanoyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(2-oxo-4-phenylbutanoyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-(2-oxo-4-phenylbutanoyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.890139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9784786
• LogD (pH = 7.4): 0.75512624
• Log P: 1.9674067
• 摩尔折射率: 116.6913 cm^3
• 极化性: 45.307503 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.95
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7