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

• ChemBase编号: 344165
• 分子式: C20H26F3N5
• 平均质量: 393.4491496
• 单一同位素质量: 393.21403052
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(c1cc(C(F)(F)F)ccn1)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)c1nccc(c1)C(F)(F)F)nc[nH]2
• InChI: InChI=1S/C20H26F3N5/c1-2-3-9-28-10-5-16-18(26-14-25-16)19(28)6-11-27(12-7-19)17-13-15(4-8-24-17)20(21,22)23/h4,8,13-14H,2-3,5-7,9-12H2,1H3,(H,25,26)
• InChIKey: ZSPFJLDYEDJIHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-[4-(trifluoromethyl)pyridin-2-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-butyl-1'-[4-(trifluoromethyl)pyridin-2-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-[4-(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: 12.955418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40780422
• LogD (pH = 7.4): 2.4362519
• Log P: 3.3334386
• 摩尔折射率: 104.3241 cm^3
• 极化性: 38.2421 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.36
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5