1-(5-chlorothiophene-2-carbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine

• ChemBase编号: 387575
• 分子式: C16H18ClN3OS
• 平均质量: 335.85162
• 单一同位素质量: 335.08591089
• SMILES: c1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)sc(cc1)Cl
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C16H18ClN3OS/c1-11-9-13(10-12(2)18-11)19-5-7-20(8-6-19)16(21)14-3-4-15(17)22-14/h3-4,9-10H,5-8H2,1-2H3
• InChIKey: NHNAYDYUSCTYOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.82606447
• LogD (pH = 7.4): 1.1253952
• Log P: 2.737468
• 摩尔折射率: 89.3591 cm^3
• 极化性: 33.796803 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.98
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2