2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-5-(trifluoromethyl)pyridine

• ChemBase编号: 536477
• 分子式: C15H17F3N4
• 平均质量: 310.3174896
• 单一同位素质量: 310.14053122
• SMILES: c1(C2CN(c3ncc(C(F)(F)F)cc3)CCC2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4/c1-21-8-6-19-14(21)11-3-2-7-22(10-11)13-5-4-12(9-20-13)15(16,17)18/h4-6,8-9,11H,2-3,7,10H2,1H3
• InChIKey: SILUXPVOGOYPJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-5-(trifluoromethyl)pyridine
• IUPAC传统名: 2-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-5-(trifluoromethyl)pyridine
• 别名: 2-[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-5-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.863696
• LogD (pH = 7.4): 2.8687418
• Log P: 2.9898036
• 摩尔折射率: 78.5513 cm^3
• 极化性: 28.242826 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.74
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3