1-(3,5-dimethylphenyl)-4-[(1s,4s)-4-hydroxycyclohexanecarbonyl]piperazin-2-one

• ChemBase编号: 433262
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CN(C(=O)[C@@H]2CC[C@@H](CC2)O)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C19H26N2O3/c1-13-9-14(2)11-16(10-13)21-8-7-20(12-18(21)23)19(24)15-3-5-17(22)6-4-15/h9-11,15,17,22H,3-8,12H2,1-2H3/t15-,17+
• InChIKey: GTKAYNAIVBNHPF-WOVMCDHWSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-[(1s,4s)-4-hydroxycyclohexanecarbonyl]piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-[(1s,4s)-4-hydroxycyclohexanecarbonyl]piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[(cis-4-hydroxycyclohexyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.302009
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7755163
• LogD (pH = 7.4): 1.7755166
• Log P: 1.7755166
• 摩尔折射率: 92.7222 cm^3
• 极化性: 35.687412 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.73
• LOG S: -3.09
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2