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

• ChemBase编号: 515991
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: c12C(c3c(c(CN4CCC(CC4)C)cc(c3)C)C)NCCc2[nH]cn1
• Canonical SMILES: CC1CCN(CC1)Cc1cc(C)cc(c1C)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C21H30N4/c1-14-5-8-25(9-6-14)12-17-10-15(2)11-18(16(17)3)20-21-19(4-7-22-20)23-13-24-21/h10-11,13-14,20,22H,4-9,12H2,1-3H3,(H,23,24)
• InChIKey: NEEXSKXZZIKUNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.943987
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5970498
• LogD (pH = 7.4): 1.0661478
• Log P: 3.267839
• 摩尔折射率: 104.7097 cm^3
• 极化性: 40.21551 Å^3
• 极化表面积: 43.95 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: 3
• 质子供体: 2
• Log P: 3.2
• LOG S: -3.39
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 3