2-[4-(methylsulfanyl)phenyl]-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid

• ChemBase编号: 626663
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: C(=O)(N1CCCC1)C1CCN(C(C(=O)O)c2ccc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)C(C(=O)O)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H26N2O3S/c1-25-16-6-4-14(5-7-16)17(19(23)24)20-12-8-15(9-13-20)18(22)21-10-2-3-11-21/h4-7,15,17H,2-3,8-13H2,1H3,(H,23,24)
• InChIKey: QNXXZNSDKKWEJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(methylsulfanyl)phenyl]-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• IUPAC传统名: [4-(methylsulfanyl)phenyl][4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• 别名: [4-(methylthio)phenyl][4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.3367242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37621894
• LogD (pH = 7.4): -0.38773692
• Log P: -0.37617016
• 摩尔折射率: 100.728 cm^3
• 极化性: 39.098682 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: 2.53
• LOG S: -6.07
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5