N-(2,5-difluorophenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 388989
• 分子式: C18H23F2N3O2
• 平均质量: 351.3909264
• 单一同位素质量: 351.17583343
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)Nc1cc(ccc1F)F
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)N1CCCCC1CCN1CCCC1=O)F
• InChI: InChI=1S/C18H23F2N3O2/c19-13-6-7-15(20)16(12-13)21-18(25)23-10-2-1-4-14(23)8-11-22-9-3-5-17(22)24/h6-7,12,14H,1-5,8-11H2,(H,21,25)
• InChIKey: FMCLOECJGXLULV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-difluorophenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2,5-difluorophenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(2,5-difluorophenyl)-2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.179202
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0528004
• LogD (pH = 7.4): 2.0527327
• Log P: 2.0528014
• 摩尔折射率: 91.6871 cm^3
• 极化性: 33.947464 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.44
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4