2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine

• ChemBase编号: 631769
• 分子式: C16H19F3N4
• 平均质量: 324.3440696
• 单一同位素质量: 324.15618129
• SMILES: c1(C2CN(c3nc(C(F)(F)F)ccc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N4/c1-2-22-10-8-20-15(22)12-5-4-9-23(11-12)14-7-3-6-13(21-14)16(17,18)19/h3,6-8,10,12H,2,4-5,9,11H2,1H3
• InChIKey: FHJKFZKZUKXJNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine
• IUPAC传统名: 2-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine
• 别名: 2-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-6-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8027415
• LogD (pH = 7.4): 3.620025
• Log P: 3.732462
• 摩尔折射率: 82.9279 cm^3
• 极化性: 30.06266 Å^3
• 极化表面积: 33.95 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: 2
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.36
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4