(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol

• ChemBase编号: 674151
• 分子式: C18H27F3N4O2
• 平均质量: 388.4277896
• 单一同位素质量: 388.20861078
• SMILES: n1c(nc(cc1N1C[C@H]([C@H](N2CCC(CC2)O)CC1)O)C(C)C)C(F)(F)F
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1cc(nc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C18H27F3N4O2/c1-11(2)13-9-16(23-17(22-13)18(19,20)21)25-8-5-14(15(27)10-25)24-6-3-12(26)4-7-24/h9,11-12,14-15,26-27H,3-8,10H2,1-2H3/t14-,15-/m1/s1
• InChIKey: DYDZXABJDLBVTF-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-[6-isopropyl-2-(trifluoromethyl)-4-pyrimidinyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.163339
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.51885796
• LogD (pH = 7.4): 1.2391925
• Log P: 2.5057943
• 摩尔折射率: 97.1644 cm^3
• 极化性: 36.008476 Å^3
• 极化表面积: 72.72 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: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -1.2
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4