(3R,4R)-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 748784
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(CCOC)O)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C19H24FN3O3/c1-13-12-23(8-6-19(13,25)7-9-26-2)18(24)16-11-21-22-17(16)14-4-3-5-15(20)10-14/h3-5,10-11,13,25H,6-9,12H2,1-2H3,(H,21,22)/t13-,19-/m1/s1
• InChIKey: OZMKRPRIFGRJIG-BFUOFWGJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.554319
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4853094
• LogD (pH = 7.4): 1.4850336
• Log P: 1.485336
• 摩尔折射率: 97.537 cm^3
• 极化性: 37.754234 Å^3
• 极化表面积: 78.45 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: 0.63
• LOG S: -2.37
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5