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

• ChemBase编号: 794369
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1CCN(CC1)c1cc(C)nc(c1)C)C
• InChI: InChI=1S/C18H23N3O2S/c1-12-9-15(10-13(2)19-12)20-5-7-21(8-6-20)18(22)17-16(23-4)11-14(3)24-17/h9-11H,5-8H2,1-4H3
• InChIKey: INSHIQCDRCOWHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.54421335
• LogD (pH = 7.4): 0.84354407
• Log P: 2.455617
• 摩尔折射率: 96.9139 cm^3
• 极化性: 36.122707 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.96
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3