1-(4-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 434714
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(scc(c1)CN1CCN(c2cc(nc(c2)C)C)CC1)C(=O)C
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H23N3OS/c1-13-8-17(9-14(2)19-13)21-6-4-20(5-7-21)11-16-10-18(15(3)22)23-12-16/h8-10,12H,4-7,11H2,1-3H3
• InChIKey: NUQPHHSEJROCNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6064011
• LogD (pH = 7.4): 0.5230601
• Log P: 2.1684792
• 摩尔折射率: 95.4681 cm^3
• 极化性: 36.092686 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.27
• LOG S: -2.53
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4