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

• ChemBase编号: 407647
• 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)c2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCN(CC1)c1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N4O2/c1-12-10-15(18(19,20)21)23-17(22-12)25-8-6-24(7-9-25)16(27)14-4-2-13(11-26)3-5-14/h2-5,10,26H,6-9,11H2,1H3
• InChIKey: XBJYBYDSUVNDLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.891295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3900297
• LogD (pH = 7.4): 2.392442
• Log P: 2.392473
• 摩尔折射率: 95.0978 cm^3
• 极化性: 34.151222 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: 1.32
• LOG S: -3.1
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4