N-cyclopropyl-1-[1-(3-phenoxypropanoyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 642005
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(=O)CCOc2ccccc2)CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)CCOc1ccccc1)NC1CC1
• InChI: InChI=1S/C23H33N3O3/c27-22(12-17-29-21-4-2-1-3-5-21)26-15-10-20(11-16-26)25-13-8-18(9-14-25)23(28)24-19-6-7-19/h1-5,18-20H,6-17H2,(H,24,28)
• InChIKey: SOSFSGREPKUHFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(3-phenoxypropanoyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(3-phenoxypropanoyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-(3-phenoxypropanoyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.890258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1562924
• LogD (pH = 7.4): -0.6994776
• Log P: 1.1531949
• 摩尔折射率: 112.6839 cm^3
• 极化性: 44.070965 Å^3
• 极化表面积: 61.88 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: 0.19
• LOG S: -3.17
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7