1-[3-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}phenoxy)propyl]-4-methylpiperazine

• ChemBase编号: 330595
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c12c([nH]cn1)CCN(C2)Cc1c(OCCCN2CCN(CC2)C)cccc1
• Canonical SMILES: CN1CCN(CC1)CCCOc1ccccc1CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C21H31N5O/c1-24-10-12-25(13-11-24)8-4-14-27-21-6-3-2-5-18(21)15-26-9-7-19-20(16-26)23-17-22-19/h2-3,5-6,17H,4,7-16H2,1H3,(H,22,23)
• InChIKey: IQZGSMULDKFILK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}phenoxy)propyl]-4-methylpiperazine
• IUPAC传统名: 1-[3-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}phenoxy)propyl]-4-methylpiperazine
• 别名: 5-{2-[3-(4-methylpiperazin-1-yl)propoxy]benzyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8238306
• LogD (pH = 7.4): -0.14075796
• Log P: 1.1013583
• 摩尔折射率: 110.3412 cm^3
• 极化性: 42.55794 Å^3
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.35
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 7