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

• ChemBase编号: 571660
• 分子式: C18H21F3N4O2
• 平均质量: 382.3801496
• 单一同位素质量: 382.16166059
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(Cc2cc(c(cc2)OC)O)CC1
• Canonical SMILES: COc1ccc(cc1O)CN1CCN(CC1)c1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O2/c1-12-9-16(18(19,20)21)23-17(22-12)25-7-5-24(6-8-25)11-13-3-4-15(27-2)14(26)10-13/h3-4,9-10,26H,5-8,11H2,1-2H3
• InChIKey: FVNYBTFLNJBJIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.852081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2521396
• LogD (pH = 7.4): 3.2824702
• Log P: 3.3419905
• 摩尔折射率: 96.3969 cm^3
• 极化性: 35.28622 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.46
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5