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

• ChemBase编号: 319230
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: c1(n(ccn1)CC)CN1CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1nccn1CC)C(=O)OCC
• InChI: InChI=1S/C17H29N3O3/c1-4-20-12-9-18-15(20)14-19-10-6-17(7-11-19,8-13-22-3)16(21)23-5-2/h9,12H,4-8,10-11,13-14H2,1-3H3
• InChIKey: HPXPDJKKNKWXGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.064086445
• LogD (pH = 7.4): 1.1464437
• Log P: 1.2326665
• 摩尔折射率: 90.2093 cm^3
• 极化性: 35.106174 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.68
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5