2-(4-carbamoylpiperidin-1-yl)-2-[4-(methylsulfanyl)phenyl]acetic acid

• ChemBase编号: 547404
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: N1(C(C(=O)O)c2ccc(SC)cc2)CCC(C(=O)N)CC1
• Canonical SMILES: CSc1ccc(cc1)C(C(=O)O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C15H20N2O3S/c1-21-12-4-2-10(3-5-12)13(15(19)20)17-8-6-11(7-9-17)14(16)18/h2-5,11,13H,6-9H2,1H3,(H2,16,18)(H,19,20)
• InChIKey: YCGCVHJTVFGAQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-carbamoylpiperidin-1-yl)-2-[4-(methylsulfanyl)phenyl]acetic acid
• IUPAC传统名: (4-carbamoylpiperidin-1-yl)[4-(methylsulfanyl)phenyl]acetic acid
• 别名: [4-(aminocarbonyl)piperidin-1-yl][4-(methylthio)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.406422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2295707
• LogD (pH = 7.4): -1.238246
• Log P: -1.2295568
• 摩尔折射率: 83.3936 cm^3
• 极化性: 32.469635 Å^3
• 极化表面积: 83.63 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: 2
• Log P: 1.13
• LOG S: -4.48
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 5