N-(3-chloro-4-ethoxyphenyl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide

• ChemBase编号: 851845
• 分子式: C19H28ClN3O3
• 平均质量: 381.89692
• 单一同位素质量: 381.18191945
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)CCCC2)CC1)Nc1cc(c(cc1)OCC)Cl
• Canonical SMILES: CCOc1ccc(cc1Cl)NC(=O)N1CCN(CC1)[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C19H28ClN3O3/c1-2-26-18-8-7-14(13-15(18)20)21-19(25)23-11-9-22(10-12-23)16-5-3-4-6-17(16)24/h7-8,13,16-17,24H,2-6,9-12H2,1H3,(H,21,25)/t16-,17-/m0/s1
• InChIKey: BESGMYBGFMHLRL-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-ethoxyphenyl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-ethoxyphenyl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide
• 别名: N-(3-chloro-4-ethoxyphenyl)-4-[(1S*,2S*)-2-hydroxycyclohexyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.622211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44335285
• LogD (pH = 7.4): 2.1690774
• Log P: 2.6994307
• 摩尔折射率: 103.8335 cm^3
• 极化性: 39.879787 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.34
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4