2-methyl-5-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl}phenol

• ChemBase编号: 378066
• 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)c2cc(c(cc2)C)O)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C18H19F3N4O2/c1-11-3-4-13(10-14(11)26)16(27)24-5-7-25(8-6-24)17-22-12(2)9-15(23-17)18(19,20)21/h3-4,9-10,26H,5-8H2,1-2H3
• InChIKey: LJSAXKGAZFYTNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl}phenol
• IUPAC传统名: 2-methyl-5-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl}phenol
• 别名: 2-methyl-5-({4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 9.197452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3671489
• LogD (pH = 7.4): 3.362821
• Log P: 3.3696787
• 摩尔折射率: 95.304 cm^3
• 极化性: 34.07331 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.63
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3