2-(2-chloro-6-methoxyphenyl)-2-(4-cyclopentyl-3-oxopiperazin-1-yl)acetic acid

• ChemBase编号: 516581
• 分子式: C18H23ClN2O4
• 平均质量: 366.83922
• 单一同位素质量: 366.13463491
• SMILES: N1(C(c2c(Cl)cccc2OC)C(=O)O)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: COc1cccc(c1C(N1CCN(C(=O)C1)C1CCCC1)C(=O)O)Cl
• InChI: InChI=1S/C18H23ClN2O4/c1-25-14-8-4-7-13(19)16(14)17(18(23)24)20-9-10-21(15(22)11-20)12-5-2-3-6-12/h4,7-8,12,17H,2-3,5-6,9-11H2,1H3,(H,23,24)
• InChIKey: XHEOCOHJHQNZDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-methoxyphenyl)-2-(4-cyclopentyl-3-oxopiperazin-1-yl)acetic acid
• IUPAC传统名: (2-chloro-6-methoxyphenyl)(4-cyclopentyl-3-oxopiperazin-1-yl)acetic acid
• 别名: (2-chloro-6-methoxyphenyl)(4-cyclopentyl-3-oxopiperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.7204363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7595034
• LogD (pH = 7.4): -0.8468997
• Log P: 1.8072515
• 摩尔折射率: 93.843 cm^3
• 极化性: 36.82515 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 3.39
• LOG S: -6.84
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5