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

• ChemBase编号: 353860
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)CC(N(Cc2ccc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C20H25N3O3/c1-15-2-4-16(5-3-15)13-22-9-10-23(14-18(22)8-11-24)20(26)17-6-7-19(25)21-12-17/h2-7,12,18,24H,8-11,13-14H2,1H3,(H,21,25)
• InChIKey: NEMGODPGCSQZKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587328
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1395336
• LogD (pH = 7.4): 0.37585375
• Log P: 0.6069642
• 摩尔折射率: 102.1919 cm^3
• 极化性: 38.654682 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.1
• LOG S: -3.02
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 5