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

• ChemBase编号: 335012
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: N1(C(=O)CCC(C(=O)N(CC)CC)C1)CCc1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F)CC
• InChI: InChI=1S/C18H25FN2O2/c1-3-20(4-2)18(23)15-8-9-17(22)21(13-15)11-10-14-6-5-7-16(19)12-14/h5-7,12,15H,3-4,8-11,13H2,1-2H3
• InChIKey: ILOFALHECQYCCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9771487
• LogD (pH = 7.4): 1.9771491
• Log P: 1.9771491
• 摩尔折射率: 88.5383 cm^3
• 极化性: 33.78419 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.47
• LOG S: -2.49
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4