N-(2-methylphenyl)-2-oxo-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]acetamide

• ChemBase编号: 613350
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(N1CC(OCc2cnccc2)CCC1)C(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(C(=O)Nc1ccccc1C)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H23N3O3/c1-15-6-2-3-9-18(15)22-19(24)20(25)23-11-5-8-17(13-23)26-14-16-7-4-10-21-12-16/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H,22,24)
• InChIKey: QRNCRGCFPVCSMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-2-oxo-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]acetamide
• IUPAC传统名: N-(2-methylphenyl)-2-oxo-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]acetamide
• 别名: N-(2-methylphenyl)-2-oxo-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.362975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1896222
• LogD (pH = 7.4): 2.2489007
• Log P: 2.2497709
• 摩尔折射率: 100.0831 cm^3
• 极化性: 37.88929 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.6
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5