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

• ChemBase编号: 706427
• 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)cc(=O)[nH]c(c1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C18H23N3O4/c1-13-9-14(10-17(23)19-13)18(24)21-6-5-20(15(11-21)4-7-22)12-16-3-2-8-25-16/h2-3,8-10,15,22H,4-7,11-12H2,1H3,(H,19,23)
• InChIKey: MOSXCXUEMOHLDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.966906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8249581
• LogD (pH = 7.4): -0.7157942
• Log P: -0.64413786
• 摩尔折射率: 95.3607 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