3-methyl-1-[(4-methylphenyl)methyl]-4-[(1s,4s)-4-hydroxycyclohexanecarbonyl]piperazin-2-one

• ChemBase编号: 464176
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)C(C(=O)N(CC1)Cc1ccc(cc1)C)C
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCN(C(=O)C1C)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H28N2O3/c1-14-3-5-16(6-4-14)13-21-11-12-22(15(2)19(21)24)20(25)17-7-9-18(23)10-8-17/h3-6,15,17-18,23H,7-13H2,1-2H3/t15?,17-,18+
• InChIKey: TUFJJYWDOVXCPJ-ZNXRZULTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8973734
• LogD (pH = 7.4): 1.8973742
• Log P: 1.8973742
• 摩尔折射率: 97.0099 cm^3
• 极化性: 37.612225 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.66
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3