5-[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 539257
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)CC(N(CC1)CCCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C21H27N3O3/c25-14-10-19-16-24(21(27)18-8-9-20(26)22-15-18)13-12-23(19)11-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-9,15,19,25H,4,7,10-14,16H2,(H,22,26)
• InChIKey: DHZCEOHLELEHBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-{[3-(2-hydroxyethyl)-4-(3-phenylpropyl)-1-piperazinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.587775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4102998
• LogD (pH = 7.4): 0.31033915
• Log P: 0.82677263
• 摩尔折射率: 106.5067 cm^3
• 极化性: 40.498882 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.24
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 7