2-{1-methyl-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 449669
• 分子式: C14H21F3N4O
• 平均质量: 318.3379496
• 单一同位素质量: 318.16674597
• SMILES: c1(N2CC(N(CC2)C)CCO)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: OCCC1CN(CCN1C)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H21F3N4O/c1-20-7-8-21(10-12(20)4-9-22)13-18-6-3-11(19-13)2-5-14(15,16)17/h3,6,12,22H,2,4-5,7-10H2,1H3
• InChIKey: UXLRGYWWKMXYOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-methyl-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-methyl-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34975755
• LogD (pH = 7.4): 1.2608306
• Log P: 1.5799459
• 摩尔折射率: 78.5776 cm^3
• 极化性: 28.76731 Å^3
• 极化表面积: 52.49 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: 1.48
• LOG S: -1.78
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5