2-ethyl-5-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]pyrimidine

• ChemBase编号: 516822
• 分子式: C21H26F3N3
• 平均质量: 377.4464496
• 单一同位素质量: 377.20788251
• SMILES: C(c1c(CCC2CN(Cc3cnc(nc3)CC)CCC2)cccc1)(F)(F)F
• Canonical SMILES: CCc1ncc(cn1)CN1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H26F3N3/c1-2-20-25-12-17(13-26-20)15-27-11-5-6-16(14-27)9-10-18-7-3-4-8-19(18)21(22,23)24/h3-4,7-8,12-13,16H,2,5-6,9-11,14-15H2,1H3
• InChIKey: QNLLHELYKPZGGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]pyrimidine
• IUPAC传统名: 2-ethyl-5-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]pyrimidine
• 别名: 2-ethyl-5-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3718293
• LogD (pH = 7.4): 4.1604295
• Log P: 5.1878366
• 摩尔折射率: 102.4006 cm^3
• 极化性: 38.135498 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.41
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 7