1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 566723
• 分子式: C20H24ClN3O
• 平均质量: 357.87706
• 单一同位素质量: 357.16079008
• SMILES: C(=O)(C1(c2ccc(cc2)Cl)CCC1)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H24ClN3O/c1-23-14-11-22-18(23)15-7-12-24(13-8-15)19(25)20(9-2-10-20)16-3-5-17(21)6-4-16/h3-6,11,14-15H,2,7-10,12-13H2,1H3
• InChIKey: VQZXXXWQUFWDSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-(1-methylimidazol-2-yl)piperidine
• 别名: 1-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-4-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7373743
• LogD (pH = 7.4): 3.4006312
• Log P: 3.4332645
• 摩尔折射率: 99.7487 cm^3
• 极化性: 38.523136 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.38
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3