N-(5-acetyl-2-ethoxyphenyl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide

• ChemBase编号: 776843
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)CCCC2)CC1)Nc1cc(C(=O)C)ccc1OCC
• Canonical SMILES: CCOc1ccc(cc1NC(=O)N1CCN(CC1)[C@H]1CCCC[C@@H]1O)C(=O)C
• InChI: InChI=1S/C21H31N3O4/c1-3-28-20-9-8-16(15(2)25)14-17(20)22-21(27)24-12-10-23(11-13-24)18-6-4-5-7-19(18)26/h8-9,14,18-19,26H,3-7,10-13H2,1-2H3,(H,22,27)/t18-,19-/m0/s1
• InChIKey: SJNJWQFWKKAQQS-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.712713
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.11131989
• LogD (pH = 7.4): 1.4976219
• Log P: 1.6530335
• 摩尔折射率: 109.4315 cm^3
• 极化性: 41.715637 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.71
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5