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

• ChemBase编号: 851019
• 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(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1nc(C)ccc1C(=O)O)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H26N2O4/c1-15-6-7-18(20(25)26)19(22-15)23-10-8-21(14-24,9-11-23)13-16-4-3-5-17(12-16)27-2/h3-7,12,24H,8-11,13-14H2,1-2H3,(H,25,26)
• InChIKey: FCGQIOPZDVSCQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6582773
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.697511
• LogD (pH = 7.4): 0.31537932
• Log P: 0.7038244
• 摩尔折射率: 104.5905 cm^3
• 极化性: 39.489067 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.01
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 6