1-ethyl-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 706997
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2ccccc2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C20H25N3O3/c1-2-22-9-8-17(16-19(22)24)20(25)23-12-10-21(11-13-23)14-15-26-18-6-4-3-5-7-18/h3-9,16H,2,10-15H2,1H3
• InChIKey: QXCUAVYZNBOCGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyridin-2-one
• 别名: 1-ethyl-4-{[4-(2-phenoxyethyl)-1-piperazinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.114991866
• LogD (pH = 7.4): 1.0747786
• Log P: 1.1639785
• 摩尔折射率: 101.9077 cm^3
• 极化性: 38.791553 Å^3
• 极化表面积: 53.09 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: 1.11
• LOG S: -2.74
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6