N-cyclopropyl-1-[1-(2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 599447
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1)C(c1ccccc1)(O)C
• Canonical SMILES: O=C(C(c1ccccc1)(O)C)N1CCC(CC1)N1CCC(CC1)C(=O)NC1CC1
• InChI: InChI=1S/C23H33N3O3/c1-23(29,18-5-3-2-4-6-18)22(28)26-15-11-20(12-16-26)25-13-9-17(10-14-25)21(27)24-19-7-8-19/h2-6,17,19-20,29H,7-16H2,1H3,(H,24,27)
• InChIKey: OUSMBCJPSQVDQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.340334
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3582602
• LogD (pH = 7.4): -0.9014482
• Log P: 0.9512258
• 摩尔折射率: 112.7958 cm^3
• 极化性: 44.00704 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -3.27
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5