ethyl 2-[(4-acetyl-4-phenylpiperidine-1-carbonyl)amino]-1H-imidazole-5-carboxylate

• ChemBase编号: 847369
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1([nH]c(NC(=O)N2CCC(CC2)(C(=O)C)c2ccccc2)nc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc([nH]1)NC(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C20H24N4O4/c1-3-28-17(26)16-13-21-18(22-16)23-19(27)24-11-9-20(10-12-24,14(2)25)15-7-5-4-6-8-15/h4-8,13H,3,9-12H2,1-2H3,(H2,21,22,23,27)
• InChIKey: OBEIYJKAXHDYAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(4-acetyl-4-phenylpiperidine-1-carbonyl)amino]-1H-imidazole-5-carboxylate
• IUPAC传统名: ethyl 2-(4-acetyl-4-phenylpiperidine-1-carbonylamino)-3H-imidazole-4-carboxylate
• 别名: ethyl 2-{[(4-acetyl-4-phenylpiperidin-1-yl)carbonyl]amino}-1H-imidazole-5-carboxylate

理论计算性质

JChem

• Acid pKa: 6.1094933
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1808007
• LogD (pH = 7.4): 1.4815737
• Log P: 2.2633832
• 摩尔折射率: 104.9996 cm^3
• 极化性: 39.46379 Å^3
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.28
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 6