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

• ChemBase编号: 539959
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: N1(C(=O)OCCCC)C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: CCCCOC(=O)N1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C16H27N3O2/c1-3-4-13-21-16(20)19-11-6-5-7-14(19)8-9-15-17-10-12-18(15)2/h10,12,14H,3-9,11,13H2,1-2H3
• InChIKey: LKCKWPXRJYKKAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.33
• LOG S: -3.33
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 82.8142 cm^3
• 极化性: 32.177322 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9654548
• LogD (pH = 7.4): 2.6603746
• Log P: 2.6989067