4-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-methylpiperidine

• ChemBase编号: 545514
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)C1CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C1CCN(CC1)C
• InChI: InChI=1S/C19H26N4O/c1-22-10-7-15(8-11-22)23-12-9-17-18(13-23)21-19(20-17)14-3-5-16(24-2)6-4-14/h3-6,15H,7-13H2,1-2H3,(H,20,21)
• InChIKey: LEGMWZMUEFYESN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-methylpiperidine
• IUPAC传统名: 4-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-methylpiperidine
• 别名: 2-(4-methoxyphenyl)-5-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.324288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4339683
• LogD (pH = 7.4): -0.17260613
• Log P: 1.5027378
• 摩尔折射率: 107.3467 cm^3
• 极化性: 38.025757 Å^3
• 极化表面积: 44.39 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: 1
• Log P: 2.49
• LOG S: -2.7
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 3