2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(thiophen-3-yl)acetic acid

• ChemBase编号: 728094
• 分子式: C17H19NO3S
• 平均质量: 317.40266
• 单一同位素质量: 317.10856447
• SMILES: N1(C(c2cscc2)C(=O)O)CCC(CC1)(c1ccccc1)O
• Canonical SMILES: OC(=O)C(c1cscc1)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C17H19NO3S/c19-16(20)15(13-6-11-22-12-13)18-9-7-17(21,8-10-18)14-4-2-1-3-5-14/h1-6,11-12,15,21H,7-10H2,(H,19,20)
• InChIKey: UEBOZSGDDKYPGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(thiophen-3-yl)acetic acid
• IUPAC传统名: (4-hydroxy-4-phenylpiperidin-1-yl)(thiophen-3-yl)acetic acid
• 别名: (4-hydroxy-4-phenylpiperidin-1-yl)(3-thienyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.8811541
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37321123
• LogD (pH = 7.4): -0.38084242
• Log P: -0.37333113
• 摩尔折射率: 85.7629 cm^3
• 极化性: 33.39172 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -5.1
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4