2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-[4-(hydroxymethyl)phenyl]acetic acid

• ChemBase编号: 668213
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(CC(=O)N(CC1)C1CCCC1)C(C(=O)O)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(N1CCN(C(=O)C1)C1CCCC1)C(=O)O
• InChI: InChI=1S/C18H24N2O4/c21-12-13-5-7-14(8-6-13)17(18(23)24)19-9-10-20(16(22)11-19)15-3-1-2-4-15/h5-8,15,17,21H,1-4,9-12H2,(H,23,24)
• InChIKey: WVEOKOADJLBZQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-[4-(hydroxymethyl)phenyl]acetic acid
• IUPAC传统名: (4-cyclopentyl-3-oxopiperazin-1-yl)[4-(hydroxymethyl)phenyl]acetic acid
• 别名: (4-cyclopentyl-3-oxopiperazin-1-yl)[4-(hydroxymethyl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.076089
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.43663052
• LogD (pH = 7.4): -1.958191
• Log P: -0.051112
• 摩尔折射率: 89.3909 cm^3
• 极化性: 34.848316 Å^3
• 极化表面积: 81.08 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: 2
• Log P: 1.47
• LOG S: -4.95
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5