N-[(3R,4R)-3-hydroxy-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 323191
• 分子式: C14H17F3N4O3
• 平均质量: 346.3049896
• 单一同位素质量: 346.12527508
• SMILES: N1(C(=O)CCC(F)(F)F)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1nccnc1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C14H17F3N4O3/c15-14(16,17)3-1-12(23)21-6-2-9(11(22)8-21)20-13(24)10-7-18-4-5-19-10/h4-5,7,9,11,22H,1-3,6,8H2,(H,20,24)/t9-,11-/m1/s1
• InChIKey: KNXYLTZWIQOVAJ-MWLCHTKSSA-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]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500403
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1032609
• LogD (pH = 7.4): -1.1032609
• Log P: -1.1032605
• 摩尔折射率: 76.1779 cm^3
• 极化性: 28.660892 Å^3
• 极化表面积: 95.42 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: -0.51
• LOG S: -2.6
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5