1-[2-(4-chlorophenyl)ethyl]-N-[(5-fluoro-2-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 765811
• 分子式: C22H24ClFN2O2
• 平均质量: 402.8895632
• 单一同位素质量: 402.15103392
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(ccc(c2)F)C)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NCc1cc(F)ccc1C
• InChI: InChI=1S/C22H24ClFN2O2/c1-15-2-8-20(24)12-18(15)13-25-22(28)17-5-9-21(27)26(14-17)11-10-16-3-6-19(23)7-4-16/h2-4,6-8,12,17H,5,9-11,13-14H2,1H3,(H,25,28)
• InChIKey: SRLWYKZWFZQVEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-[(5-fluoro-2-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-[(5-fluoro-2-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-(5-fluoro-2-methylbenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.584788
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8817961
• LogD (pH = 7.4): 3.8817964
• Log P: 3.8817964
• 摩尔折射率: 108.603 cm^3
• 极化性: 41.485962 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: 4.11
• LOG S: -5.24
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6