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

• ChemBase编号: 397444
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: n1(c(ncc1)C1CCN(C(=O)OCCOC)CC1)CC1CCC1
• Canonical SMILES: COCCOC(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C17H27N3O3/c1-22-11-12-23-17(21)19-8-5-15(6-9-19)16-18-7-10-20(16)13-14-3-2-4-14/h7,10,14-15H,2-6,8-9,11-13H2,1H3
• InChIKey: AHLOVVFGMYMNGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0321465
• LogD (pH = 7.4): 1.6819808
• Log P: 1.7124983
• 摩尔折射率: 87.5578 cm^3
• 极化性: 34.00357 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: 1.44
• LOG S: -2.77
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7