N-(2-chloro-4,6-dimethylphenyl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide

• ChemBase编号: 830307
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: C(=O)(Nc1c(cc(cc1C)C)Cl)N1CCN([C@@H]2[C@@H](O)CCCC2)CC1
• Canonical SMILES: Cc1cc(C)c(c(c1)Cl)NC(=O)N1CCN(CC1)[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C19H28ClN3O2/c1-13-11-14(2)18(15(20)12-13)21-19(25)23-9-7-22(8-10-23)16-5-3-4-6-17(16)24/h11-12,16-17,24H,3-10H2,1-2H3,(H,21,25)/t16-,17-/m0/s1
• InChIKey: YNZKXWXBNSHXSQ-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-4,6-dimethylphenyl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide
• IUPAC传统名: N-(2-chloro-4,6-dimethylphenyl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide
• 别名: N-(2-chloro-4,6-dimethylphenyl)-4-[(1S*,2S*)-2-hydroxycyclohexyl]piperazine-1-carboxamide

理论计算性质

JChem

• 极化性: 39.023888 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
• Acid pKa: 12.3623495
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2879143
• LogD (pH = 7.4): 3.0093467
• Log P: 3.5271368
• 摩尔折射率: 102.7041 cm^3

Provided by Chembridge

• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.29