1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(4-ethoxyphenyl)ethan-1-one

• ChemBase编号: 825960
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)Cc2ccc(cc2)OCC)CCC1
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C23H31N3O2/c1-2-28-21-10-8-18(9-11-21)15-22(27)25-13-4-7-20(17-25)23-24-12-14-26(23)16-19-5-3-6-19/h8-12,14,19-20H,2-7,13,15-17H2,1H3
• InChIKey: CZXFAEZXEUUSPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(4-ethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(4-ethoxyphenyl)ethanone
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(4-ethoxyphenyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6629274
• LogD (pH = 7.4): 3.300783
• Log P: 3.3295667
• 摩尔折射率: 110.6704 cm^3
• 极化性: 42.860477 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.54
• LOG S: -5.0
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7