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

• ChemBase编号: 346341
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c12n(cnc2cc(C(=O)N2CCC(Cc3cc(C(=O)O)ccc3)CC2)cn1)C
• Canonical SMILES: O=C(c1cnc2c(c1)ncn2C)N1CCC(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H22N4O3/c1-24-13-23-18-11-17(12-22-19(18)24)20(26)25-7-5-14(6-8-25)9-15-3-2-4-16(10-15)21(27)28/h2-4,10-14H,5-9H2,1H3,(H,27,28)
• InChIKey: WFVFGAZHBNGKKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0825133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86185193
• LogD (pH = 7.4): -0.8130291
• Log P: 2.1541889
• 摩尔折射率: 105.1755 cm^3
• 极化性: 39.862038 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: 2.4
• LOG S: -4.01
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4