ethyl 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 714391
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: C1(C(=O)OCC)(CN(Cc2n(ccn2)CC)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1nccn1CC)C(=O)OCC
• InChI: InChI=1S/C17H29N3O3/c1-4-20-11-9-18-15(20)13-19-10-6-7-17(14-19,8-12-22-3)16(21)23-5-2/h9,11H,4-8,10,12-14H2,1-3H3
• InChIKey: LQMZHDMXYRFWOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36815473
• LogD (pH = 7.4): 1.1084651
• Log P: 1.388574
• 摩尔折射率: 90.0553 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: 2.01
• LOG S: -1.32
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5