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

• ChemBase编号: 503002
• 分子式: C21H21F3N2O2
• 平均质量: 390.3988496
• 单一同位素质量: 390.15551258
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(c(F)ccc2)F)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)NCc1cccc(c1F)F
• InChI: InChI=1S/C21H21F3N2O2/c22-17-5-1-3-14(11-17)9-10-26-13-16(7-8-19(26)27)21(28)25-12-15-4-2-6-18(23)20(15)24/h1-6,11,16H,7-10,12-13H2,(H,25,28)
• InChIKey: DZHPDFSAOCRHQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.577569
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.049734
• LogD (pH = 7.4): 3.0497339
• Log P: 3.049734
• 摩尔折射率: 99.1898 cm^3
• 极化性: 37.275005 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.5
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6