1-(2,6-dimethylpyridin-4-yl)-4-(4-ethyl-5-methylthiophene-3-carbonyl)piperazine

• ChemBase编号: 411534
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C19H25N3OS/c1-5-17-15(4)24-12-18(17)19(23)22-8-6-21(7-9-22)16-10-13(2)20-14(3)11-16/h10-12H,5-9H2,1-4H3
• InChIKey: NZOTVUANEOYDBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-(4-ethyl-5-methylthiophene-3-carbonyl)piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-(4-ethyl-5-methylthiophene-3-carbonyl)piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[(4-ethyl-5-methyl-3-thienyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5274352
• LogD (pH = 7.4): 1.8267659
• Log P: 3.4388387
• 摩尔折射率: 100.3088 cm^3
• 极化性: 37.18368 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.39
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3