N-[(3R,4R)-3-hydroxy-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 755405
• 分子式: C19H20F3N3O2
• 平均质量: 379.3762096
• 单一同位素质量: 379.15076156
• SMILES: C(c1cc(CN2C[C@H]([C@H](NC(=O)c3ncccc3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O2/c20-19(21,22)14-5-3-4-13(10-14)11-25-9-7-15(17(26)12-25)24-18(27)16-6-1-2-8-23-16/h1-6,8,10,15,17,26H,7,9,11-12H2,(H,24,27)/t15-,17-/m1/s1
• InChIKey: BCZKJAJVYLRPLT-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[3-(trifluoromethyl)benzyl]piperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.077717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6662057
• LogD (pH = 7.4): 2.0151675
• Log P: 2.1545732
• 摩尔折射率: 94.6387 cm^3
• 极化性: 35.406418 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.8
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5