2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-(3-hydroxyphenyl)acetic acid

• ChemBase编号: 677448
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(c2cc(O)ccc2)C(=O)O)CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: OC(=O)C(c1cccc(c1)O)N1CCN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C18H24N2O4/c21-15-8-4-5-13(11-15)17(18(23)24)19-9-10-20(16(22)12-19)14-6-2-1-3-7-14/h4-5,8,11,14,17,21H,1-3,6-7,9-10,12H2,(H,23,24)
• InChIKey: RVODHBZQPHUNQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-(3-hydroxyphenyl)acetic acid
• IUPAC传统名: (4-cyclohexyl-3-oxopiperazin-1-yl)(3-hydroxyphenyl)acetic acid
• 别名: (4-cyclohexyl-3-oxopiperazin-1-yl)(3-hydroxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.8803518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40687287
• LogD (pH = 7.4): -1.154389
• Log P: 1.0970563
• 摩尔折射率: 89.1569 cm^3
• 极化性: 34.839115 Å^3
• 极化表面积: 81.08 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: 5
• 质子供体: 2
• Log P: 2.48
• LOG S: -5.23
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4