N-(2-chloro-4-fluoro-5-methylphenyl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide

• ChemBase编号: 502280
• 分子式: C18H25ClFN3O2
• 平均质量: 369.8614032
• 单一同位素质量: 369.16193296
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)CCCC2)CC1)Nc1c(cc(c(c1)C)F)Cl
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)C(=O)Nc1cc(C)c(cc1Cl)F
• InChI: InChI=1S/C18H25ClFN3O2/c1-12-10-15(13(19)11-14(12)20)21-18(25)23-8-6-22(7-9-23)16-4-2-3-5-17(16)24/h10-11,16-17,24H,2-9H2,1H3,(H,21,25)/t16-,17-/m0/s1
• InChIKey: NPIINNCAIYIFNS-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-4-fluoro-5-methylphenyl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide
• IUPAC传统名: N-(2-chloro-4-fluoro-5-methylphenyl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide
• 别名: N-(2-chloro-4-fluoro-5-methylphenyl)-4-[(1S*,2S*)-2-hydroxycyclohexyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.20907
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.92841697
• LogD (pH = 7.4): 2.646892
• Log P: 3.1564174
• 摩尔折射率: 97.8793 cm^3
• 极化性: 36.977947 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.68
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2