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

• ChemBase编号: 474676
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)CCCC1)CC(=O)NCC(c1c(C)cccc1)N(C)C
• Canonical SMILES: O=C(CN1CCCCC1=O)NCC(c1ccccc1C)N(C)C
• InChI: InChI=1S/C18H27N3O2/c1-14-8-4-5-9-15(14)16(20(2)3)12-19-17(22)13-21-11-7-6-10-18(21)23/h4-5,8-9,16H,6-7,10-13H2,1-3H3,(H,19,22)
• InChIKey: IKJKNLYCXQIZAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.718528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4332496
• LogD (pH = 7.4): 0.3374973
• Log P: 1.2996583
• 摩尔折射率: 91.9022 cm^3
• 极化性: 35.560097 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: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.92
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6