N-[(3R,4R)-3-hydroxy-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 402970
• 分子式: C15H16F3N5O3
• 平均质量: 371.3144496
• 单一同位素质量: 371.12052406
• SMILES: c1(nc(on1)CN1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O)C(F)(F)F
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)Cc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N5O3/c16-15(17,18)14-21-12(26-22-14)8-23-6-4-9(11(24)7-23)20-13(25)10-3-1-2-5-19-10/h1-3,5,9,11,24H,4,6-8H2,(H,20,25)/t9-,11-/m1/s1
• InChIKey: PWJZTNLWTDIINT-MWLCHTKSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-((3R*,4R*)-3-hydroxy-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.077565
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.57357997
• LogD (pH = 7.4): 0.7561475
• Log P: 0.7590509
• 摩尔折射率: 84.2427 cm^3
• 极化性: 30.878222 Å^3
• 极化表面积: 104.38 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: 7
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.05
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 5