N-[(3R,4R)-1-[(2,4-dimethoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 713582
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2c(cc(cc2)OC)OC)CC1)O)c1cnccc1
• Canonical SMILES: COc1cc(OC)ccc1CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cccnc1
• InChI: InChI=1S/C20H25N3O4/c1-26-16-6-5-15(19(10-16)27-2)12-23-9-7-17(18(24)13-23)22-20(25)14-4-3-8-21-11-14/h3-6,8,10-11,17-18,24H,7,9,12-13H2,1-2H3,(H,22,25)/t17-,18-/m1/s1
• InChIKey: XIXFBPKUTGGCDH-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[(2,4-dimethoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[(2,4-dimethoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• 别名: N-[(3R*,4R*)-1-(2,4-dimethoxybenzyl)-3-hydroxypiperidin-4-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.735835
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1896842
• LogD (pH = 7.4): 0.33848786
• Log P: 0.5755318
• 摩尔折射率: 101.9634 cm^3
• 极化性: 39.370266 Å^3
• 极化表面积: 83.92 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: 2
• Log P: 0.34
• LOG S: -3.51
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 6