5-{[3-(morpholin-4-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 444814
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C1(c2c([nH]cn2)CCN1Cc1cc(N2CCOCC2)ccc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C18H22N4O3/c23-18(24)17-16-15(19-12-20-16)4-5-22(17)11-13-2-1-3-14(10-13)21-6-8-25-9-7-21/h1-3,10,12,17H,4-9,11H2,(H,19,20)(H,23,24)
• InChIKey: NZKKSWGWAXSFRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(morpholin-4-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-{[3-(morpholin-4-yl)phenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-(3-morpholin-4-ylbenzyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2304388
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1969267
• LogD (pH = 7.4): -1.1646191
• Log P: -1.0664443
• 摩尔折射率: 94.4266 cm^3
• 极化性: 35.660797 Å^3
• 极化表面积: 81.69 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: 5
• 质子供体: 2
• Log P: -0.51
• LOG S: -3.33
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4