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

• ChemBase编号: 600183
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: N1(CC(=O)N(CC1)C1CCCC1)C(C(=O)O)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C(N1CCN(C(=O)C1)C1CCCC1)C(=O)O
• InChI: InChI=1S/C18H24N2O3S/c1-24-15-8-6-13(7-9-15)17(18(22)23)19-10-11-20(16(21)12-19)14-4-2-3-5-14/h6-9,14,17H,2-5,10-12H2,1H3,(H,22,23)
• InChIKey: VFYSMCJUAXTATR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0332816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0359509
• LogD (pH = 7.4): -0.5698946
• Log P: 1.6485465
• 摩尔折射率: 95.3339 cm^3
• 极化性: 37.259953 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -6.49
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5