N-cyclopropyl-1-(4-ethyl-5-methylthiophene-3-carbonyl)piperazine-2-carboxamide

• ChemBase编号: 854616
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(C(=O)N2C(C(=O)NC3CC3)CNCC2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCNCC1C(=O)NC1CC1
• InChI: InChI=1S/C16H23N3O2S/c1-3-12-10(2)22-9-13(12)16(21)19-7-6-17-8-14(19)15(20)18-11-4-5-11/h9,11,14,17H,3-8H2,1-2H3,(H,18,20)
• InChIKey: WPPHOFPPPRELQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(4-ethyl-5-methylthiophene-3-carbonyl)piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(4-ethyl-5-methylthiophene-3-carbonyl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.178399
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.119983226
• LogD (pH = 7.4): 1.5254868
• Log P: 1.6918403
• 摩尔折射率: 87.2495 cm^3
• 极化性: 33.229607 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 0.74
• LOG S: -2.18
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4