5-[1-(oxan-4-yl)piperidine-4-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 615533
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)C1CCN(CC1)C1CCOCC1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C18H26N4O4/c23-17(12-1-5-21(6-2-12)13-3-7-26-8-4-13)22-10-15-14(19-11-20-15)9-16(22)18(24)25/h11-13,16H,1-10H2,(H,19,20)(H,24,25)
• InChIKey: FFVQYJPAJKQMLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(oxan-4-yl)piperidine-4-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[1-(oxan-4-yl)piperidine-4-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2718647
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.288643
• LogD (pH = 7.4): -3.773035
• Log P: -3.7673092
• 摩尔折射率: 94.6337 cm^3
• 极化性: 36.592182 Å^3
• 极化表面积: 98.76 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: 6
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.82
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 3