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

• ChemBase编号: 476951
• 分子式: C16H23F3N4O2
• 平均质量: 360.3746296
• 单一同位素质量: 360.17731066
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C(=O)N1CCN(CC1)c1nc(C)cc(n1)C(F)(F)F)O)C
• InChI: InChI=1S/C16H23F3N4O2/c1-10(2)8-12(24)14(25)22-4-6-23(7-5-22)15-20-11(3)9-13(21-15)16(17,18)19/h9-10,12,24H,4-8H2,1-3H3
• InChIKey: ILEPPXGCAZTHTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.163495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3088315
• LogD (pH = 7.4): 2.311243
• Log P: 2.3112745
• 摩尔折射率: 87.4811 cm^3
• 极化性: 32.193054 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 2.76
• LOG S: -4.18
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5