N-(3-chloro-4-fluorophenyl)-N'-[(1r,4r)-4-hydroxycyclohexyl]propanediamide

• ChemBase编号: 318374
• 分子式: C15H18ClFN2O3
• 平均质量: 328.7664232
• 单一同位素质量: 328.09899835
• SMILES: C(=O)(CC(=O)N[C@@H]1CC[C@H](CC1)O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)CC(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H18ClFN2O3/c16-12-7-10(3-6-13(12)17)19-15(22)8-14(21)18-9-1-4-11(20)5-2-9/h3,6-7,9,11,20H,1-2,4-5,8H2,(H,18,21)(H,19,22)/t9-,11-
• InChIKey: LDQHQJYPXFIZPF-HOMQSWHASA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-N'-[(1r,4r)-4-hydroxycyclohexyl]propanediamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-N'-[(1r,4r)-4-hydroxycyclohexyl]propanediamide
• 别名: N-(3-chloro-4-fluorophenyl)-N'-(trans-4-hydroxycyclohexyl)malonamide

理论计算性质

JChem

• Log P: 1.6792167
• 摩尔折射率: 81.6889 cm^3
• 极化性: 30.900267 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.057325
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6792167
• LogD (pH = 7.4): 1.6792158

Provided by Chembridge

• Log P: 1.36
• LOG S: -2.76
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 3