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

• ChemBase编号: 590305
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)Cc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H31N3O/c1-17-8-9-20(13-18(17)2)14-22(27)25-11-4-7-21(16-25)23-24-10-12-26(23)15-19-5-3-6-19/h8-10,12-13,19,21H,3-7,11,14-16H2,1-2H3
• InChIKey: ZXNCMQMAJAFNDE-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-(3,4-dimethylphenyl)ethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(3,4-dimethylphenyl)ethanone
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(3,4-dimethylphenyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4906335
• LogD (pH = 7.4): 4.128489
• Log P: 4.157273
• 摩尔折射率: 109.541 cm^3
• 极化性: 42.03736 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.01
• LOG S: -5.29
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5