N-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 614657
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: N1(C(=O)CCCC1)CC(=O)N(Cc1c(OC)cccc1)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccccc1CN(C(=O)CN1CCCCC1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O3/c1-28-20-7-3-2-6-18(20)15-25(14-17-9-11-19(23)12-10-17)22(27)16-24-13-5-4-8-21(24)26/h2-3,6-7,9-12H,4-5,8,13-16H2,1H3
• InChIKey: QFCWSNVHJVKEGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-(4-fluorobenzyl)-N-(2-methoxybenzyl)-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.383623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.641005
• LogD (pH = 7.4): 2.6410053
• Log P: 2.6410053
• 摩尔折射率: 105.3606 cm^3
• 极化性: 40.36409 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.57
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7