1-(3,4-dichlorobenzoyl)-3-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 408695
• 分子式: C16H17Cl2N3O
• 平均质量: 338.23168
• 单一同位素质量: 337.07486754
• SMILES: c1(C2CN(C(=O)c3cc(c(cc3)Cl)Cl)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)Cl)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C16H17Cl2N3O/c1-20-8-6-19-15(20)12-3-2-7-21(10-12)16(22)11-4-5-13(17)14(18)9-11/h4-6,8-9,12H,2-3,7,10H2,1H3
• InChIKey: AUZFGCZMJYTNOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dichlorobenzoyl)-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-(3,4-dichlorobenzoyl)-3-(1-methylimidazol-2-yl)piperidine
• 别名: 1-(3,4-dichlorobenzoyl)-3-(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): 2.450826
• LogD (pH = 7.4): 3.1024237
• Log P: 3.133208
• 摩尔折射率: 88.4738 cm^3
• 极化性: 33.62276 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.43
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2