2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]pyridine-3-carboxylic acid

• ChemBase编号: 499986
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(C(=O)O)cccn1)N1CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncccc1C(=O)O)CCCc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c24-16-21(11-4-9-17-7-2-1-3-8-17)12-6-14-23(15-21)19-18(20(25)26)10-5-13-22-19/h1-3,5,7-8,10,13,24H,4,6,9,11-12,14-16H2,(H,25,26)
• InChIKey: GMZQGPDSTQYZMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]pyridine-3-carboxylic acid
• 别名: 2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.4426832
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2284498
• LogD (pH = 7.4): 1.3936342
• Log P: 2.268245
• 摩尔折射率: 102.5838 cm^3
• 极化性: 38.8787 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.32
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7