3-chloro-6-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 708652
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: n1c(C(=O)O)c(ccc1N1CCC(C(Cc2ccccc2)O)CC1)Cl
• Canonical SMILES: OC(C1CCN(CC1)c1ccc(c(n1)C(=O)O)Cl)Cc1ccccc1
• InChI: InChI=1S/C19H21ClN2O3/c20-15-6-7-17(21-18(15)19(24)25)22-10-8-14(9-11-22)16(23)12-13-4-2-1-3-5-13/h1-7,14,16,23H,8-12H2,(H,24,25)
• InChIKey: XNZVQKBBEDRQSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 3-chloro-6-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]pyridine-2-carboxylic acid
• 别名: 3-chloro-6-[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2075456
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2880304
• LogD (pH = 7.4): 0.81749296
• Log P: 2.6904743
• 摩尔折射率: 97.9123 cm^3
• 极化性: 37.11728 Å^3
• 极化表面积: 73.66 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: 2.46
• LOG S: -3.93
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5