1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-4-(3-methoxybenzoyl)piperazine

• ChemBase编号: 772274
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C19H23N5O3/c1-27-14-4-2-3-13(11-14)18(25)23-7-9-24(10-8-23)19(26)17-16-15(5-6-20-17)21-12-22-16/h2-4,11-12,17,20H,5-10H2,1H3,(H,21,22)
• InChIKey: QIBHWJIXBGRGGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-4-(3-methoxybenzoyl)piperazine
• IUPAC传统名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-4-(3-methoxybenzoyl)piperazine
• 别名: 4-{[4-(3-methoxybenzoyl)-1-piperazinyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.888797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6373211
• LogD (pH = 7.4): -0.47478512
• Log P: -0.3689707
• 摩尔折射率: 100.0868 cm^3
• 极化性: 38.051292 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.11
• LOG S: -2.25
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3