N-[(3R,4R)-3-hydroxy-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 450360
• 分子式: C15H18F3N3O3
• 平均质量: 345.3169296
• 单一同位素质量: 345.13002611
• SMILES: N1(C(=O)CCC(F)(F)F)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C15H18F3N3O3/c16-15(17,18)5-1-13(23)21-8-4-11(12(22)9-21)20-14(24)10-2-6-19-7-3-10/h2-3,6-7,11-12,22H,1,4-5,8-9H2,(H,20,24)/t11-,12-/m1/s1
• InChIKey: FIICNUZGOGUVRV-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyridine-4-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.914693
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27452302
• LogD (pH = 7.4): -0.27147752
• Log P: -0.27143842
• 摩尔折射率: 78.7068 cm^3
• 极化性: 29.4441 Å^3
• 极化表面积: 82.53 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: -0.32
• LOG S: -2.75
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5