3-(3-fluorophenyl)-N-[(3R,4R)-4-hydroxypiperidin-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 506027
• 分子式: C15H17FN4O2
• 平均质量: 304.3194832
• 单一同位素质量: 304.13355402
• SMILES: c1(C(=O)N[C@H]2[C@@H](CCNC2)O)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: O[C@@H]1CCNC[C@H]1NC(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C15H17FN4O2/c16-10-3-1-2-9(6-10)14-11(7-18-20-14)15(22)19-12-8-17-5-4-13(12)21/h1-3,6-7,12-13,17,21H,4-5,8H2,(H,18,20)(H,19,22)/t12-,13-/m1/s1
• InChIKey: XLZXULSCESBCIZ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-[(3R,4R)-4-hydroxypiperidin-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-[(3R,4R)-4-hydroxypiperidin-3-yl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-[(3R*,4R*)-4-hydroxy-3-piperidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.662802
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.5326273
• LogD (pH = 7.4): -1.0263734
• Log P: 0.17319517
• 摩尔折射率: 79.9546 cm^3
• 极化性: 31.22471 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.28
• LOG S: -2.97
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 3