[3-(2-methoxyethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methanol

• ChemBase编号: 625954
• 分子式: C14H20F3N3O2
• 平均质量: 319.3227096
• 单一同位素质量: 319.15076156
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C14H20F3N3O2/c1-22-8-5-13(10-21)4-2-7-20(9-13)12-18-6-3-11(19-12)14(15,16)17/h3,6,21H,2,4-5,7-10H2,1H3
• InChIKey: DZOYSEWMFDAWLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methoxyethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-methoxyethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methanol
• 别名: {3-(2-methoxyethyl)-1-[4-(trifluoromethyl)-2-pyrimidinyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.066479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0633514
• LogD (pH = 7.4): 2.063843
• Log P: 2.0638494
• 摩尔折射率: 76.7659 cm^3
• 极化性: 28.072964 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.13
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6