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

• ChemBase编号: 480498
• 分子式: C18H23FN2O4
• 平均质量: 350.3846232
• 单一同位素质量: 350.16418545
• SMILES: N1(C(c2cc(c(cc2)OC)F)C(=O)O)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: COc1ccc(cc1F)C(N1CCN(C(=O)C1)C1CCCC1)C(=O)O
• InChI: InChI=1S/C18H23FN2O4/c1-25-15-7-6-12(10-14(15)19)17(18(23)24)20-8-9-21(16(22)11-20)13-4-2-3-5-13/h6-7,10,13,17H,2-5,8-9,11H2,1H3,(H,23,24)
• InChIKey: YMTOEECJCVENPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8312654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30253252
• LogD (pH = 7.4): -1.2989202
• Log P: 1.2233652
• 摩尔折射率: 89.2546 cm^3
• 极化性: 34.633175 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: 2.57
• LOG S: -6.02
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5