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

• ChemBase编号: 337167
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: c12c([nH]cn1)CCN(C2)Cc1c(c(CN2CC(CCC2)C)cc(c1)C)C
• Canonical SMILES: CC1CCCN(C1)Cc1cc(C)cc(c1C)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C22H32N4/c1-16-5-4-7-25(11-16)12-19-9-17(2)10-20(18(19)3)13-26-8-6-21-22(14-26)24-15-23-21/h9-10,15-16H,4-8,11-14H2,1-3H3,(H,23,24)
• InChIKey: HWKFXASQIQMSSC-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-5-ylmethyl}-2,5-dimethylphenyl)methyl]-3-methylpiperidine
• IUPAC传统名: 1-[(3-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-2,5-dimethylphenyl)methyl]-3-methylpiperidine
• 别名: 5-{2,5-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]benzyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4955448
• LogD (pH = 7.4): 1.0639298
• Log P: 3.5168843
• 摩尔折射率: 110.1821 cm^3
• 极化性: 42.06334 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: 3.07
• LOG S: -3.38
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4