3-(2-hydroxyethyl)-4-(3-methoxy-5-methylthiophene-2-carbonyl)piperazin-2-one

• ChemBase编号: 411751
• 分子式: C13H18N2O4S
• 平均质量: 298.35802
• 单一同位素质量: 298.09872807
• SMILES: c1(C(=O)N2C(C(=O)NCC2)CCO)c(cc(s1)C)OC
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)c1sc(cc1OC)C
• InChI: InChI=1S/C13H18N2O4S/c1-8-7-10(19-2)11(20-8)13(18)15-5-4-14-12(17)9(15)3-6-16/h7,9,16H,3-6H2,1-2H3,(H,14,17)
• InChIKey: GXRNDJUSVMCUKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyethyl)-4-(3-methoxy-5-methylthiophene-2-carbonyl)piperazin-2-one
• IUPAC传统名: 3-(2-hydroxyethyl)-4-(3-methoxy-5-methylthiophene-2-carbonyl)piperazin-2-one
• 别名: 3-(2-hydroxyethyl)-4-[(3-methoxy-5-methyl-2-thienyl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.615596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.02268502
• LogD (pH = 7.4): -0.022685245
• Log P: -0.02268501
• 摩尔折射率: 75.0767 cm^3
• 极化性: 28.396305 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.02
• LOG S: -1.81
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4