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

• ChemBase编号: 540412
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c12c([nH]cn1)CCN(C2)C1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: Cc1cccc(c1C)N1CCC(CC1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C19H26N4/c1-14-4-3-5-19(15(14)2)22-9-6-16(7-10-22)23-11-8-17-18(12-23)21-13-20-17/h3-5,13,16H,6-12H2,1-2H3,(H,20,21)
• InChIKey: AMEBHPAZNUNTLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.044297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5612453
• LogD (pH = 7.4): 2.0289187
• Log P: 2.5536017
• 摩尔折射率: 96.3628 cm^3
• 极化性: 36.139126 Å^3
• 极化表面积: 35.16 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: 2
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.71
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 2