1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 653382
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: c1(c(cc(cc1OC)CN1CCC(c2ncc(cc2)C)(CC1)O)Cl)OC
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C20H25ClN2O3/c1-14-4-5-18(22-12-14)20(24)6-8-23(9-7-20)13-15-10-16(21)19(26-3)17(11-15)25-2/h4-5,10-12,24H,6-9,13H2,1-3H3
• InChIKey: YMIUKNVYDQKICF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(3-chloro-4,5-dimethoxybenzyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1754379
• LogD (pH = 7.4): 2.652707
• Log P: 2.8512454
• 摩尔折射率: 103.0707 cm^3
• 极化性: 40.177338 Å^3
• 极化表面积: 54.82 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: 1.72
• LOG S: -2.41
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5