1-{1-[(6-ethyl-2-oxo-2H-chromen-4-yl)methyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 826468
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)CC)CN1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: CCc1ccc2c(c1)c(CN1CCCC(C1)N1CCCC1=O)cc(=O)o2
• InChI: InChI=1S/C21H26N2O3/c1-2-15-7-8-19-18(11-15)16(12-21(25)26-19)13-22-9-3-5-17(14-22)23-10-4-6-20(23)24/h7-8,11-12,17H,2-6,9-10,13-14H2,1H3
• InChIKey: UAQLEJMQESDSNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(6-ethyl-2-oxo-2H-chromen-4-yl)methyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(6-ethyl-2-oxochromen-4-yl)methyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-{1-[(6-ethyl-2-oxo-2H-chromen-4-yl)methyl]piperidin-3-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46837285
• LogD (pH = 7.4): 2.0826201
• Log P: 2.406826
• 摩尔折射率: 101.3711 cm^3
• 极化性: 38.99423 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.47
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4