N-{2-[4-(dimethylamino)phenyl]ethyl}-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 659694
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)CCCC1)CC(=O)NCCc1ccc(N(C)C)cc1
• Canonical SMILES: O=C(CN1CCCCC1=O)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H25N3O2/c1-19(2)15-8-6-14(7-9-15)10-11-18-16(21)13-20-12-4-3-5-17(20)22/h6-9H,3-5,10-13H2,1-2H3,(H,18,21)
• InChIKey: WDIALPSANLDHOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(dimethylamino)phenyl]ethyl}-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-{2-[4-(dimethylamino)phenyl]ethyl}-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-{2-[4-(dimethylamino)phenyl]ethyl}-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.7671175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0033845
• LogD (pH = 7.4): 1.1030986
• Log P: 1.1045303
• 摩尔折射率: 88.3553 cm^3
• 极化性: 33.4119 Å^3
• 极化表面积: 52.65 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: 1.32
• LOG S: -2.54
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6