3-(1-methylpiperidin-3-yl)-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 494744
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C(=O)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-24-12-5-6-16(14-24)9-10-20(26)25-13-11-18-19(15-25)23-21(22-18)17-7-3-2-4-8-17/h2-4,7-8,16H,5-6,9-15H2,1H3,(H,22,23)
• InChIKey: KDLLUIHPHUIJKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-3-yl)-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 3-(1-methylpiperidin-3-yl)-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• 别名: 5-[3-(1-methylpiperidin-3-yl)propanoyl]-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.741037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4211522
• LogD (pH = 7.4): 0.35960552
• Log P: 2.0582469
• 摩尔折射率: 114.529 cm^3
• 极化性: 40.791676 Å^3
• 极化表面积: 52.23 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: 2.51
• LOG S: -3.91
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4