5-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 516189
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C18H22N4O4/c23-17(12-3-5-21(6-4-12)9-13-2-1-7-26-13)22-10-15-14(19-11-20-15)8-16(22)18(24)25/h1-2,7,11-12,16H,3-6,8-10H2,(H,19,20)(H,24,25)
• InChIKey: LNRORAOZEHAURY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{[1-(2-furylmethyl)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: 3.2739363
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4114356
• LogD (pH = 7.4): -2.929198
• Log P: -2.9239926
• 摩尔折射率: 93.1617 cm^3
• 极化性: 35.721783 Å^3
• 极化表面积: 102.67 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: 6
• 质子供体: 2
• Log P: -0.12
• LOG S: -3.02
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 4