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

• ChemBase编号: 417771
• 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(CC1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCN1CCC(CC1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C19H26N4/c1-2-4-16(5-3-1)6-10-22-11-7-17(8-12-22)23-13-9-18-19(14-23)21-15-20-18/h1-5,15,17H,6-14H2,(H,20,21)
• InChIKey: ASLXCOIXLRDQEA-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-5-yl}-1-(2-phenylethyl)piperidine
• IUPAC传统名: 4-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1-(2-phenylethyl)piperidine
• 别名: 5-[1-(2-phenylethyl)piperidin-4-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6434295
• LogD (pH = 7.4): -0.38715807
• Log P: 1.6487731
• 摩尔折射率: 95.1495 cm^3
• 极化性: 36.613884 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.37
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4