N-[(3R,4R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 394646
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2c(ccc(c2)OC)F)CC1)O)c1cnccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cccnc1)F
• InChI: InChI=1S/C19H22FN3O3/c1-26-15-4-5-16(20)14(9-15)11-23-8-6-17(18(24)12-23)22-19(25)13-3-2-7-21-10-13/h2-5,7,9-10,17-18,24H,6,8,11-12H2,1H3,(H,22,25)/t17-,18-/m1/s1
• InChIKey: LPIFHMPPKRNEFF-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• 别名: N-[(3R*,4R*)-1-(2-fluoro-5-methoxybenzyl)-3-hydroxypiperidin-4-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.735834
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5510018
• LogD (pH = 7.4): 0.75431925
• Log P: 0.875905
• 摩尔折射率: 95.7166 cm^3
• 极化性: 36.53565 Å^3
• 极化表面积: 74.69 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: 2
• Log P: 0.67
• LOG S: -2.39
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5