2-{[4-(2-methoxyphenoxy)piperidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 697417
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(c(CN2CCC(Oc3c(OC)cccc3)CC2)nccc1)C(=O)O
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C19H22N2O4/c1-24-17-6-2-3-7-18(17)25-14-8-11-21(12-9-14)13-16-15(19(22)23)5-4-10-20-16/h2-7,10,14H,8-9,11-13H2,1H3,(H,22,23)
• InChIKey: MUXDKPIBGHDWOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-methoxyphenoxy)piperidin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[4-(2-methoxyphenoxy)piperidin-1-yl]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[4-(2-methoxyphenoxy)piperidin-1-yl]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.1567588
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.74517
• LogD (pH = 7.4): -1.0546494
• Log P: -0.7439579
• 摩尔折射率: 93.6252 cm^3
• 极化性: 36.3987 Å^3
• 极化表面积: 71.89 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: 6
• 质子供体: 1
• Log P: -0.27
• LOG S: -1.47
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6