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

• ChemBase编号: 630436
• 分子式: C24H26ClFN2O3
• 平均质量: 444.9262432
• 单一同位素质量: 444.1615986
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)c2cc(c(cc2)OC)F)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCCC(C1)CNC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H26ClFN2O3/c1-31-21-9-4-17(13-20(21)26)22(29)28-12-2-3-16(15-28)14-27-23(30)24(10-11-24)18-5-7-19(25)8-6-18/h4-9,13,16H,2-3,10-12,14-15H2,1H3,(H,27,30)
• InChIKey: NPPXAGPADNIGMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8621097
• LogD (pH = 7.4): 3.86211
• Log P: 3.86211
• 摩尔折射率: 117.9542 cm^3
• 极化性: 45.00477 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -6.31
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5