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

• ChemBase编号: 571890
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)OC)CCC1
• Canonical SMILES: COC(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C15H23N3O2/c1-20-15(19)18-8-3-6-13(11-18)14-16-7-9-17(14)10-12-4-2-5-12/h7,9,12-13H,2-6,8,10-11H2,1H3
• InChIKey: KDUXJEHIWACXMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
• IUPAC传统名: methyl 3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carboxylate
• 别名: methyl 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): 1.248758
• LogD (pH = 7.4): 1.8865997
• Log P: 1.9153813
• 摩尔折射率: 76.3603 cm^3
• 极化性: 29.61613 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.49
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4