N-ethyl-N-[1-(4-methoxyphenyl)propyl]-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase编号: 698618
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N(C(=O)CCN1C(=O)CCCC1)(C(c1ccc(cc1)OC)CC)CC
• Canonical SMILES: CCC(N(C(=O)CCN1CCCCC1=O)CC)c1ccc(cc1)OC
• InChI: InChI=1S/C20H30N2O3/c1-4-18(16-9-11-17(25-3)12-10-16)22(5-2)20(24)13-15-21-14-7-6-8-19(21)23/h9-12,18H,4-8,13-15H2,1-3H3
• InChIKey: GADLKCMGSKEBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[1-(4-methoxyphenyl)propyl]-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-ethyl-N-[1-(4-methoxyphenyl)propyl]-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-ethyl-N-[1-(4-methoxyphenyl)propyl]-3-(2-oxopiperidin-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.306748
• LogD (pH = 7.4): 2.3067482
• Log P: 2.3067482
• 摩尔折射率: 98.9224 cm^3
• 极化性: 38.469963 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.34
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8