2-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidin-1-yl)-5-(trifluoromethyl)pyridine

• ChemBase编号: 551013
• 分子式: C18H20F3N5O
• 平均质量: 379.3795096
• 单一同位素质量: 379.16199495
• SMILES: N1(C(=O)C2CCN(c3ncc(C(F)(F)F)cc3)CC2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)C1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N5O/c19-18(20,21)13-1-2-16(22-9-13)25-6-3-12(4-7-25)17(27)26-8-5-14-15(10-26)24-11-23-14/h1-2,9,11-12H,3-8,10H2,(H,23,24)
• InChIKey: VUEFCVDHUNBWIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidin-1-yl)-5-(trifluoromethyl)pyridine
• IUPAC传统名: 2-(4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidin-1-yl)-5-(trifluoromethyl)pyridine
• 别名: 5-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}carbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.444836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7434695
• LogD (pH = 7.4): 1.4483228
• Log P: 1.4681066
• 摩尔折射率: 94.9571 cm^3
• 极化性: 34.45801 Å^3

Provided by Chembridge

• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.67