ethyl 2-{1-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-2-yl}acetate

• ChemBase编号: 458823
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C20H26N2O4/c1-2-26-19(24)14-17-6-3-4-12-22(17)20(25)15-8-10-16(11-9-15)21-13-5-7-18(21)23/h8-11,17H,2-7,12-14H2,1H3
• InChIKey: MHPQTCWCUZMVEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-2-yl}acetate
• 别名: ethyl {1-[4-(2-oxo-1-pyrrolidinyl)benzoyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7278488
• LogD (pH = 7.4): 1.7278489
• Log P: 1.7278489
• 摩尔折射率: 97.9179 cm^3
• 极化性: 37.627853 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.93
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6