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

• ChemBase编号: 722231
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)C1CN(CCC1)CCOC)C2
• Canonical SMILES: COCCN1CCCC(C1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-27-13-12-24-10-5-8-17(14-24)21(26)25-11-9-18-19(15-25)23-20(22-18)16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-15H2,1H3,(H,22,23)
• InChIKey: XXEDKBSQFBNCQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.740738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8926073
• LogD (pH = 7.4): -0.08933491
• Log P: 1.4560549
• 摩尔折射率: 116.3194 cm^3
• 极化性: 41.471428 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5