2-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]morpholine

• ChemBase编号: 462723
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)C1OCCNC1)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)C1CNCCO1
• InChI: InChI=1S/C17H19ClN4O2/c18-12-3-1-11(2-4-12)16-20-13-5-7-22(10-14(13)21-16)17(23)15-9-19-6-8-24-15/h1-4,15,19H,5-10H2,(H,20,21)
• InChIKey: OGEALLNCWADSMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]morpholine
• IUPAC传统名: 2-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]morpholine
• 别名: 2-(4-chlorophenyl)-5-(morpholin-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.736908
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4622504
• LogD (pH = 7.4): 0.46549666
• Log P: 0.96644825
• 摩尔折射率: 101.4625 cm^3
• 极化性: 35.98499 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.27
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 2