2-(3-chloro-2,4-difluorophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 606387
• 分子式: C18H21ClF2N2O2
• 平均质量: 370.8213464
• 单一同位素质量: 370.12596204
• SMILES: C(=O)(N1CCC(C(=O)N2CCCC2)CC1)Cc1c(c(c(cc1)F)Cl)F
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCCC1)Cc1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C18H21ClF2N2O2/c19-16-14(20)4-3-13(17(16)21)11-15(24)22-9-5-12(6-10-22)18(25)23-7-1-2-8-23/h3-4,12H,1-2,5-11H2
• InChIKey: SAOZXYKWLFPHAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-2,4-difluorophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-2,4-difluorophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
• 别名: 1-[(3-chloro-2,4-difluorophenyl)acetyl]-4-(1-pyrrolidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2601693
• LogD (pH = 7.4): 2.2601697
• Log P: 2.2601697
• 摩尔折射率: 91.7573 cm^3
• 极化性: 34.786613 Å^3
• 极化表面积: 40.62 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: 2.83
• LOG S: -4.32
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3