3-butyl-1-methyl-4-(5-propylthiophene-3-carbonyl)piperazin-2-one

• ChemBase编号: 571252
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: N1(C(=O)c2cc(sc2)CCC)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1csc(c1)CCC
• InChI: InChI=1S/C17H26N2O2S/c1-4-6-8-15-17(21)18(3)9-10-19(15)16(20)13-11-14(7-5-2)22-12-13/h11-12,15H,4-10H2,1-3H3
• InChIKey: CAFHMPZTUJQDNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.088966
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5139701
• LogD (pH = 7.4): 3.5139701
• Log P: 3.5139701
• 摩尔折射率: 90.168 cm^3
• 极化性: 34.336834 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.2
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6