2-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 328364
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C21H26N2O4/c1-16-7-8-18(20(25)26)19(22-16)23-12-9-21(15-24,10-13-23)11-14-27-17-5-3-2-4-6-17/h2-8,24H,9-15H2,1H3,(H,25,26)
• InChIKey: TUPBWZVIFJHTCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid
• 别名: 2-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.6582787
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6188511
• LogD (pH = 7.4): 0.23672125
• Log P: 0.6251644
• 摩尔折射率: 104.2209 cm^3
• 极化性: 39.566257 Å^3
• 极化表面积: 82.89 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: 5
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.02
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 7