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

• ChemBase编号: 652178
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: N1(C(=O)OCCOC)C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: COCCOC(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C15H25N3O3/c1-13-16-7-10-17(13)9-6-14-5-3-4-8-18(14)15(19)21-12-11-20-2/h7,10,14H,3-6,8-9,11-12H2,1-2H3
• InChIKey: IJECEKZPBWBEAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.02340588
• LogD (pH = 7.4): 0.74451977
• Log P: 0.98946404
• 摩尔折射率: 79.9852 cm^3
• 极化性: 31.057108 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.0
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7