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

• ChemBase编号: 852070
• 分子式: C13H22N4
• 平均质量: 234.34058
• 单一同位素质量: 234.18444672
• SMILES: c12C(NCCc2[nH]cn1)(CN1CCCCC1)C
• Canonical SMILES: CC1(NCCc2c1nc[nH]2)CN1CCCCC1
• InChI: InChI=1S/C13H22N4/c1-13(9-17-7-3-2-4-8-17)12-11(5-6-16-13)14-10-15-12/h10,16H,2-9H2,1H3,(H,14,15)
• InChIKey: XMYAYBQTFDETEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.948801
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4649584
• LogD (pH = 7.4): -0.5977404
• Log P: 0.7395175
• 摩尔折射率: 69.6558 cm^3
• 极化性: 27.073372 Å^3
• 极化表面积: 43.95 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: 3
• 质子供体: 2
• Log P: 0.98
• LOG S: -0.74
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 2