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

• ChemBase编号: 591977
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: c12C(N(CCc1[nH]cn2)CC1CCN(CC1)C(C)C)Cc1ccccc1
• Canonical SMILES: CC(N1CCC(CC1)CN1CCc2c(C1Cc1ccccc1)nc[nH]2)C
• InChI: InChI=1S/C22H32N4/c1-17(2)25-11-8-19(9-12-25)15-26-13-10-20-22(24-16-23-20)21(26)14-18-6-4-3-5-7-18/h3-7,16-17,19,21H,8-15H2,1-2H3,(H,23,24)
• InChIKey: HIYYRGFQBSEVSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-benzyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1-(propan-2-yl)piperidine
• IUPAC传统名: 4-({4-benzyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1-isopropylpiperidine
• 别名: 4-benzyl-5-[(1-isopropylpiperidin-4-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.996745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0199869
• LogD (pH = 7.4): 0.5480959
• Log P: 3.094713
• 摩尔折射率: 108.8802 cm^3
• 极化性: 42.150166 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.78
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5