5-ethyl-1'-[6-(trifluoromethyl)pyridin-2-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 846110
• 分子式: C18H22F3N5
• 平均质量: 365.3959896
• 单一同位素质量: 365.18273039
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(c1nc(C(F)(F)F)ccc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)c1cccc(n1)C(F)(F)F)nc[nH]2
• InChI: InChI=1S/C18H22F3N5/c1-2-26-9-6-13-16(23-12-22-13)17(26)7-10-25(11-8-17)15-5-3-4-14(24-15)18(19,20)21/h3-5,12H,2,6-11H2,1H3,(H,22,23)
• InChIKey: WADFTTIVUZBVKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-[6-(trifluoromethyl)pyridin-2-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-[6-(trifluoromethyl)pyridin-2-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-[6-(trifluoromethyl)pyridin-2-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71621877
• LogD (pH = 7.4): 2.2185345
• Log P: 2.752198
• 摩尔折射率: 94.8271 cm^3
• 极化性: 34.598476 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.59
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3