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

• ChemBase编号: 376044
• 分子式: C17H25F3N4O2
• 平均质量: 374.4012096
• 单一同位素质量: 374.19296072
• SMILES: n1c(nc(cc1N1C[C@H]([C@H](N2CCOCC2)CC1)O)C(C)C)C(F)(F)F
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)c1cc(nc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C17H25F3N4O2/c1-11(2)12-9-15(22-16(21-12)17(18,19)20)24-4-3-13(14(25)10-24)23-5-7-26-8-6-23/h9,11,13-14,25H,3-8,10H2,1-2H3/t13-,14-/m1/s1
• InChIKey: BNXDVERHLJMZKP-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.207082
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.375757
• LogD (pH = 7.4): 2.7305532
• Log P: 2.871852
• 摩尔折射率: 92.5146 cm^3
• 极化性: 34.260376 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 0.39
• LOG S: -1.25
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4