1-(4-chlorophenyl)-N-{[1-(3-phenoxypropanoyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 543234
• 分子式: C25H29ClN2O3
• 平均质量: 440.96236
• 单一同位素质量: 440.18667048
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)CCOc2ccccc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C25H29ClN2O3/c26-21-10-8-20(9-11-21)25(13-14-25)24(30)27-17-19-5-4-15-28(18-19)23(29)12-16-31-22-6-2-1-3-7-22/h1-3,6-11,19H,4-5,12-18H2,(H,27,30)
• InChIKey: ZMEGOWBTZUUCGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[1-(3-phenoxypropanoyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[1-(3-phenoxypropanoyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[1-(3-phenoxypropanoyl)-3-piperidinyl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• 摩尔折射率: 121.2656 cm^3
• 极化性: 47.362186 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.743405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.776821
• LogD (pH = 7.4): 3.7768211
• Log P: 3.7768211

Provided by Chembridge

• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.88