2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide

• ChemBase编号: 541721
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: CN(C(C(=O)N(CCN1CCCCC1=O)C)c1cccc(c1)C)C
• InChI: InChI=1S/C19H29N3O2/c1-15-8-7-9-16(14-15)18(20(2)3)19(24)21(4)12-13-22-11-6-5-10-17(22)23/h7-9,14,18H,5-6,10-13H2,1-4H3
• InChIKey: ATKCBDZDNZFGKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-[2-(2-oxo-1-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21731114
• LogD (pH = 7.4): 1.3755935
• Log P: 1.6755235
• 摩尔折射率: 96.874 cm^3
• 极化性: 37.400692 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.01
• LOG S: -3.33
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6