3-butyl-4-(4-ethyl-5-methylthiophene-3-carbonyl)-1-methylpiperazin-2-one

• ChemBase编号: 765363
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)C)CCCC)c(c(sc1)C)CC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1csc(c1CC)C
• InChI: InChI=1S/C17H26N2O2S/c1-5-7-8-15-17(21)18(4)9-10-19(15)16(20)14-11-22-12(3)13(14)6-2/h11,15H,5-10H2,1-4H3
• InChIKey: KGXJEEYWAFSVKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-(4-ethyl-5-methylthiophene-3-carbonyl)-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-(4-ethyl-5-methylthiophene-3-carbonyl)-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.08896
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5828228
• LogD (pH = 7.4): 3.5828228
• Log P: 3.5828228
• 摩尔折射率: 90.6852 cm^3
• 极化性: 34.2545 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.14
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5