1-cyclopropyl-N-[(2,3-difluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 527891
• 分子式: C16H18F2N2O2
• 平均质量: 308.3231264
• 单一同位素质量: 308.13363427
• SMILES: N1(CC(C(=O)NCc2c(c(F)ccc2)F)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCc1cccc(c1F)F
• InChI: InChI=1S/C16H18F2N2O2/c17-13-3-1-2-10(15(13)18)8-19-16(22)11-4-7-14(21)20(9-11)12-5-6-12/h1-3,11-12H,4-9H2,(H,19,22)
• InChIKey: ZQRGBDIUPZMEKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[(2,3-difluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[(2,3-difluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-(2,3-difluorobenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.978723
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3594623
• LogD (pH = 7.4): 1.3594623
• Log P: 1.3594624
• 摩尔折射率: 76.817 cm^3
• 极化性: 29.144377 Å^3
• 极化表面积: 49.41 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: 1.44
• LOG S: -3.58
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4