3-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 645231
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(C(=O)N2CC(N(Cc3occc3)CC2)CCO)c(=O)[nH]c(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C18H23N3O4/c1-13-4-5-16(17(23)19-13)18(24)21-8-7-20(14(11-21)6-9-22)12-15-3-2-10-25-15/h2-5,10,14,22H,6-9,11-12H2,1H3,(H,19,23)
• InChIKey: HDNHPAOJVWXCRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 3-{[4-(2-furylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]carbonyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.7514305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6727669
• LogD (pH = 7.4): -0.5636711
• Log P: -0.49194863
• 摩尔折射率: 95.4358 cm^3
• 极化性: 35.63227 Å^3
• 极化表面积: 86.02 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: 5
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.12
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 5