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

• ChemBase编号: 333736
• 分子式: C15H21NO3S
• 平均质量: 295.39714
• 单一同位素质量: 295.12421454
• SMILES: N1(C(C(=O)O)c2ccc(SC)cc2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(c1ccc(cc1)SC)C(=O)O
• InChI: InChI=1S/C15H21NO3S/c1-20-13-4-2-12(3-5-13)14(15(18)19)16-8-6-11(10-17)7-9-16/h2-5,11,14,17H,6-10H2,1H3,(H,18,19)
• InChIKey: OORHOCNNCPPCNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4869229
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.71611756
• LogD (pH = 7.4): -0.72604275
• Log P: -0.7161051
• 摩尔折射率: 81.7318 cm^3
• 极化性: 31.869783 Å^3
• 极化表面积: 60.77 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: 1.92
• LOG S: -5.06
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5