(3R,4R)-1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 786794
• 分子式: C22H31FN4O2
• 平均质量: 402.5055432
• 单一同位素质量: 402.24310447
• SMILES: n1(nc(c(c1C)CN1C[C@H]([C@H](N2CCC(CC2)O)CC1)O)C)c1ccc(cc1)F
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C22H31FN4O2/c1-15-20(16(2)27(24-15)18-5-3-17(23)4-6-18)13-25-10-9-21(22(29)14-25)26-11-7-19(28)8-12-26/h3-6,19,21-22,28-29H,7-14H2,1-2H3/t21-,22-/m1/s1
• InChIKey: CPVIJWVOWBQKSC-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.177852
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1207092
• LogD (pH = 7.4): -0.8027221
• Log P: 1.1286656
• 摩尔折射率: 113.1925 cm^3
• 极化性: 43.671227 Å^3
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.98
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 4