(2R)-2-hydroxy-1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-phenylethan-1-one

• ChemBase编号: 601170
• 分子式: C18H19F3N4O2
• 平均质量: 380.3642696
• 单一同位素质量: 380.14601053
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)[C@@H](c2ccccc2)O)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)[C@@H](c1ccccc1)O
• InChI: InChI=1S/C18H19F3N4O2/c1-12-11-14(18(19,20)21)23-17(22-12)25-9-7-24(8-10-25)16(27)15(26)13-5-3-2-4-6-13/h2-6,11,15,26H,7-10H2,1H3/t15-/m1/s1
• InChIKey: ZRZKAFLDSHOGRH-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-hydroxy-1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-phenylethan-1-one
• IUPAC传统名: (2R)-2-hydroxy-1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-phenylethanone
• 别名: (1R)-2-{4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}-2-oxo-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 12.450876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4223864
• LogD (pH = 7.4): 2.424795
• Log P: 2.4248295
• 摩尔折射率: 93.6715 cm^3
• 极化性: 34.351624 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.44
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4