1-methyl-4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine

• ChemBase编号: 571323
• 分子式: C15H22N4
• 平均质量: 258.36198
• 单一同位素质量: 258.18444672
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(CC1)C
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)C)nccc2
• InChI: InChI=1S/C15H22N4/c1-3-5-14-17-13-6-4-9-16-15(13)19(14)12-7-10-18(2)11-8-12/h4,6,9,12H,3,5,7-8,10-11H2,1-2H3
• InChIKey: QWTUZTFVBDETEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine
• IUPAC传统名: 1-methyl-4-{2-propylimidazo[4,5-b]pyridin-3-yl}piperidine
• 别名: 3-(1-methyl-4-piperidinyl)-2-propyl-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2699316
• LogD (pH = 7.4): 0.3274777
• Log P: 1.927945
• 摩尔折射率: 76.7806 cm^3
• 极化性: 30.316046 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: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.43
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 1