3-butyl-1-methyl-4-[(3-methylthiophen-2-yl)sulfonyl]piperazin-2-one

• ChemBase编号: 545576
• 分子式: C14H22N2O3S2
• 平均质量: 330.46608
• 单一同位素质量: 330.10718457
• SMILES: S(=O)(=O)(N1C(C(=O)N(CC1)C)CCCC)c1c(ccs1)C
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1S(=O)(=O)c1sccc1C
• InChI: InChI=1S/C14H22N2O3S2/c1-4-5-6-12-13(17)15(3)8-9-16(12)21(18,19)14-11(2)7-10-20-14/h7,10,12H,4-6,8-9H2,1-3H3
• InChIKey: JKRDQYKCBXTQEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-[(3-methylthiophen-2-yl)sulfonyl]piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-(3-methylthiophen-2-ylsulfonyl)piperazin-2-one
• 别名: 3-butyl-1-methyl-4-[(3-methyl-2-thienyl)sulfonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.649004
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.41378
• LogD (pH = 7.4): 2.41378
• Log P: 2.41378
• 摩尔折射率: 83.2673 cm^3
• 极化性: 33.163254 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.95
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4