1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 722793
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c12c([nH]cn1)CCN(C(=O)CCN1CCN(c3cc(ccc3)C)CC1)C2
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C20H27N5O/c1-16-3-2-4-17(13-16)24-11-9-23(10-12-24)7-6-20(26)25-8-5-18-19(14-25)22-15-21-18/h2-4,13,15H,5-12,14H2,1H3,(H,21,22)
• InChIKey: OCRBLQQNKMKMGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7548277
• LogD (pH = 7.4): 0.44019845
• Log P: 1.2158993
• 摩尔折射率: 104.3202 cm^3
• 极化性: 39.32987 Å^3
• 极化表面积: 55.47 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: 1.59
• LOG S: -3.13
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4