4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-(propan-2-yl)piperidine

• ChemBase编号: 339371
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: c12nc[nH]c2CCNC1C1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)C1NCCc2c1nc[nH]2)C
• InChI: InChI=1S/C14H24N4/c1-10(2)18-7-4-11(5-8-18)13-14-12(3-6-15-13)16-9-17-14/h9-11,13,15H,3-8H2,1-2H3,(H,16,17)
• InChIKey: LVPBCLBQWICIHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.002044
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.974791
• LogD (pH = 7.4): -2.1122384
• Log P: 0.6985308
• 摩尔折射率: 74.2179 cm^3
• 极化性: 28.917618 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.61
• LOG S: -0.52
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 2