1-(3-chlorophenyl)-4-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propyl)piperazine

• ChemBase编号: 786841
• 分子式: C19H26ClN5
• 平均质量: 359.89624
• 单一同位素质量: 359.18767354
• SMILES: c12c([nH]cn1)CCN(C2)CCCN1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)CCCN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C19H26ClN5/c20-16-3-1-4-17(13-16)25-11-9-23(10-12-25)6-2-7-24-8-5-18-19(14-24)22-15-21-18/h1,3-4,13,15H,2,5-12,14H2,(H,21,22)
• InChIKey: GWHMMUWUEMJIOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propyl)piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-(3-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propyl)piperazine
• 别名: 5-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8202143
• LogD (pH = 7.4): 0.8359902
• Log P: 2.0297213
• 摩尔折射率: 104.5687 cm^3
• 极化性: 39.668438 Å^3
• 极化表面积: 38.4 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: 2.76
• LOG S: -3.17
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 5