methyl 4-[4-(3-methoxy-5-methylthiophene-2-carbonyl)piperazin-1-yl]benzoate

• ChemBase编号: 825526
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: c1(C(=O)N2CCN(c3ccc(C(=O)OC)cc3)CC2)c(cc(s1)C)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1sc(cc1OC)C
• InChI: InChI=1S/C19H22N2O4S/c1-13-12-16(24-2)17(26-13)18(22)21-10-8-20(9-11-21)15-6-4-14(5-7-15)19(23)25-3/h4-7,12H,8-11H2,1-3H3
• InChIKey: YCPWGFNRSCPOIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(3-methoxy-5-methylthiophene-2-carbonyl)piperazin-1-yl]benzoate
• IUPAC传统名: methyl 4-[4-(3-methoxy-5-methylthiophene-2-carbonyl)piperazin-1-yl]benzoate
• 别名: methyl 4-{4-[(3-methoxy-5-methyl-2-thienyl)carbonyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4139934
• LogD (pH = 7.4): 3.4140255
• Log P: 3.414026
• 摩尔折射率: 101.9131 cm^3
• 极化性: 37.945526 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 2.98
• LOG S: -4.48
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5