ethyl 4-(2-methoxyethyl)-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 683724
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: c1(c(nc[nH]1)C)CN1CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1[nH]cnc1C)C(=O)OCC
• InChI: InChI=1S/C16H27N3O3/c1-4-22-15(20)16(7-10-21-3)5-8-19(9-6-16)11-14-13(2)17-12-18-14/h12H,4-11H2,1-3H3,(H,17,18)
• InChIKey: AQXLZBYJVQFWKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxyethyl)-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-methoxyethyl)-1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-methoxyethyl)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.055681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4487325
• LogD (pH = 7.4): 0.2760151
• Log P: 0.63038737
• 摩尔折射率: 85.706 cm^3
• 极化性: 33.273113 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.05
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5