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

• ChemBase编号: 376274
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(ccc(c2)F)C)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C22H25FN2O3/c1-15-7-9-19(23)11-18(15)12-24-22(27)17-8-10-21(26)25(14-17)13-16-5-3-4-6-20(16)28-2/h3-7,9,11,17H,8,10,12-14H2,1-2H3,(H,24,27)
• InChIKey: PTQVYKIDKZTYAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.802926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.831419
• LogD (pH = 7.4): 2.8314192
• Log P: 2.8314192
• 摩尔折射率: 105.5064 cm^3
• 极化性: 40.28859 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.26
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5