2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 724803
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C22H28N2O3/c1-17-10-11-19(21(26)27)20(23-17)24-14-6-13-22(15-24,16-25)12-5-9-18-7-3-2-4-8-18/h2-4,7-8,10-11,25H,5-6,9,12-16H2,1H3,(H,26,27)
• InChIKey: ZGQHTMPFILZHDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid
• 别名: 2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.6559854
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9006304
• LogD (pH = 7.4): 1.5152273
• Log P: 1.9070169
• 摩尔折射率: 107.1753 cm^3
• 极化性: 40.643322 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: 3.43
• LOG S: -4.82
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7