1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(2-chloro-4,5-difluorophenyl)ethan-1-one

• ChemBase编号: 769084
• 分子式: C20H24ClF2N3O
• 平均质量: 395.8738664
• 单一同位素质量: 395.15759652
• SMILES: c1(C2CN(C(=O)Cc3c(cc(c(c3)F)F)Cl)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)Cc1cc(F)c(cc1Cl)F
• InChI: InChI=1S/C20H24ClF2N3O/c1-2-3-7-25-9-6-24-20(25)14-5-4-8-26(13-14)19(27)11-15-10-17(22)18(23)12-16(15)21/h6,9-10,12,14H,2-5,7-8,11,13H2,1H3
• InChIKey: BTGBNLCHGRNDES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(2-chloro-4,5-difluorophenyl)ethan-1-one
• IUPAC传统名: 1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(2-chloro-4,5-difluorophenyl)ethanone
• 别名: 3-(1-butyl-1H-imidazol-2-yl)-1-[(2-chloro-4,5-difluorophenyl)acetyl]piperidine

理论计算性质

JChem

• Log P: 4.1186314
• 摩尔折射率: 102.0268 cm^3
• 极化性: 38.66495 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4508977
• LogD (pH = 7.4): 4.089714

Provided by Chembridge

• Log P: 3.34
• LOG S: -4.94
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0