1-(furan-2-ylmethyl)-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidine

• ChemBase编号: 334353
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)C2CN(Cc3occc3)CCC2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H22N4O2/c22-17(21-7-5-15-16(11-21)19-12-18-15)13-3-1-6-20(9-13)10-14-4-2-8-23-14/h2,4,8,12-13H,1,3,5-7,9-11H2,(H,18,19)
• InChIKey: HCEBKYXGPDIQJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidine
• IUPAC传统名: 1-(furan-2-ylmethyl)-3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidine
• 别名: 5-{[1-(2-furylmethyl)piperidin-3-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0621297
• LogD (pH = 7.4): -0.88533974
• Log P: 0.26297998
• 摩尔折射率: 87.1778 cm^3
• 极化性: 33.300415 Å^3
• 极化表面积: 65.37 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: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.94
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3