2-methoxy-6-{[3-(pyridine-2-carbonyl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 587744
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(c(c(OC)ccc1)O)CN1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: COc1cccc(c1O)CN1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C19H22N2O3/c1-24-17-9-4-6-15(19(17)23)13-21-11-5-7-14(12-21)18(22)16-8-2-3-10-20-16/h2-4,6,8-10,14,23H,5,7,11-13H2,1H3
• InChIKey: WJNDQCQPCJEAAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-{[3-(pyridine-2-carbonyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-methoxy-6-{[3-(pyridine-2-carbonyl)piperidin-1-yl]methyl}phenol
• 别名: [1-(2-hydroxy-3-methoxybenzyl)piperidin-3-yl](pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 9.311999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12751111
• LogD (pH = 7.4): 1.6288047
• Log P: 2.276082
• 摩尔折射率: 92.5609 cm^3
• 极化性: 35.88975 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: 2.56
• LOG S: -2.76
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5