4-[(1-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperidin-3-yl)methyl]benzoic acid

• ChemBase编号: 415570
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c12n(cnc2cc(C(=O)N2CC(Cc3ccc(C(=O)O)cc3)CCC2)cn1)C
• Canonical SMILES: O=C(c1cnc2c(c1)ncn2C)N1CCCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H22N4O3/c1-24-13-23-18-10-17(11-22-19(18)24)20(26)25-8-2-3-15(12-25)9-14-4-6-16(7-5-14)21(27)28/h4-7,10-11,13,15H,2-3,8-9,12H2,1H3,(H,27,28)
• InChIKey: MALUOVINUXLIAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperidin-3-yl)methyl]benzoic acid
• IUPAC传统名: 4-[(1-{3-methylimidazo[4,5-b]pyridine-6-carbonyl}piperidin-3-yl)methyl]benzoic acid
• 别名: 4-({1-[(3-methyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-3-piperidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.081039
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93835515
• LogD (pH = 7.4): -0.7360039
• Log P: 2.23202
• 摩尔折射率: 105.0985 cm^3
• 极化性: 39.936337 Å^3
• 极化表面积: 88.32 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: 1
• Log P: 2.39
• LOG S: -4.0
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4