N-ethyl-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-N-phenylpropanamide

• ChemBase编号: 429682
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CCC1)C1CCN(CCC(=O)N(c2ccccc2)CC)CC1
• Canonical SMILES: CCN(c1ccccc1)C(=O)CCN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C20H29N3O2/c1-2-22(17-7-4-3-5-8-17)20(25)12-16-21-14-10-18(11-15-21)23-13-6-9-19(23)24/h3-5,7-8,18H,2,6,9-16H2,1H3
• InChIKey: VQYWMMVZKZMNEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-N-phenylpropanamide
• IUPAC传统名: N-ethyl-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-N-phenylpropanamide
• 别名: N-ethyl-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 19.856577
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9766752
• LogD (pH = 7.4): -0.26816115
• Log P: 1.0410448
• 摩尔折射率: 99.5315 cm^3
• 极化性: 38.583046 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: 1.89
• LOG S: -3.32
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6