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

• ChemBase编号: 349777
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(c(CN2C[C@H](c3cc(OC)ccc3)CCC2)nccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCCN(C1)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C19H22N2O3/c1-24-16-7-2-5-14(11-16)15-6-4-10-21(12-15)13-18-17(19(22)23)8-3-9-20-18/h2-3,5,7-9,11,15H,4,6,10,12-13H2,1H3,(H,22,23)/t15-/m1/s1
• InChIKey: UNRBYXALKRABCH-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.164019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.098077126
• LogD (pH = 7.4): -0.15300076
• Log P: -0.09864369
• 摩尔折射率: 92.3496 cm^3
• 极化性: 35.632435 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.21
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5