3-{[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}piperidine

• ChemBase编号: 451913
• 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)CC1CNCCC1
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)CC1CCCNC1
• InChI: InChI=1S/C19H26N4O/c1-24-16-6-4-15(5-7-16)19-21-17-8-10-23(13-18(17)22-19)12-14-3-2-9-20-11-14/h4-7,14,20H,2-3,8-13H2,1H3,(H,21,22)
• InChIKey: QZCNEQWGENAMJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}piperidine
• IUPAC传统名: 3-{[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}piperidine
• 别名: 2-(4-methoxyphenyl)-5-(piperidin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• LogD (pH = 7.4): -1.252609
• Log P: 1.5019133
• 摩尔折射率: 106.7712 cm^3
• 极化性: 38.02576 Å^3
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.32971
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7366855

Provided by Chembridge

• Log P: 2.33
• LOG S: -2.56
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2