propyl 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate

• ChemBase编号: 567216
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)OCCC)CCC1
• Canonical SMILES: CCCOC(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C17H27N3O2/c1-2-11-22-17(21)20-9-4-7-15(13-20)16-18-8-10-19(16)12-14-5-3-6-14/h8,10,14-15H,2-7,9,11-13H2,1H3
• InChIKey: YJFJPDAHVXSDJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
• IUPAC传统名: propyl 3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carboxylate
• 别名: propyl 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1280882
• LogD (pH = 7.4): 2.76593
• Log P: 2.7947116
• 摩尔折射率: 85.6329 cm^3
• 极化性: 33.291313 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.6
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6