1-(2-methanesulfonylethyl)-4-(3-methoxy-5-methylthiophene-2-carbonyl)piperazine

• ChemBase编号: 417795
• 分子式: C14H22N2O4S2
• 平均质量: 346.46548
• 单一同位素质量: 346.10209919
• SMILES: c1(C(=O)N2CCN(CCS(=O)(=O)C)CC2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1CCN(CC1)CCS(=O)(=O)C)C
• InChI: InChI=1S/C14H22N2O4S2/c1-11-10-12(20-2)13(21-11)14(17)16-6-4-15(5-7-16)8-9-22(3,18)19/h10H,4-9H2,1-3H3
• InChIKey: GKZKOUXDMPIFQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methanesulfonylethyl)-4-(3-methoxy-5-methylthiophene-2-carbonyl)piperazine
• IUPAC传统名: 1-(2-methanesulfonylethyl)-4-(3-methoxy-5-methylthiophene-2-carbonyl)piperazine
• 别名: 1-[(3-methoxy-5-methyl-2-thienyl)carbonyl]-4-[2-(methylsulfonyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.14434054
• LogD (pH = 7.4): 0.19838683
• Log P: 0.19912127
• 摩尔折射率: 87.4567 cm^3
• 极化性: 34.06996 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 0.53
• LOG S: -2.18
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5