2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(1,1-dioxo-1λ6-thiolan-3-yl)-6-(4-methylthiophen-2-yl)pyridine-3-carboxamide

• ChemBase编号: 612465
• 分子式: C27H30N4O4S2
• 平均质量: 538.6815
• 单一同位素质量: 538.17084746
• SMILES: c1(c(C(=O)NC2CS(=O)(=O)CC2)ccc(n1)c1scc(c1)C)N1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: Cc1csc(c1)c1ccc(c(n1)N1CCN(CC1)c1ccc(cc1)C(=O)C)C(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C27H30N4O4S2/c1-18-15-25(36-16-18)24-8-7-23(27(33)28-21-9-14-37(34,35)17-21)26(29-24)31-12-10-30(11-13-31)22-5-3-20(4-6-22)19(2)32/h3-8,15-16,21H,9-14,17H2,1-2H3,(H,28,33)
• InChIKey: DWPFQWHIYOVPDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-6-(4-methylthiophen-2-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-6-(4-methylthiophen-2-yl)pyridine-3-carboxamide
• 别名: 2-[4-(4-acetylphenyl)-1-piperazinyl]-N-(1,1-dioxidotetrahydro-3-thienyl)-6-(4-methyl-2-thienyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.238489
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.9279156
• LogD (pH = 7.4): 2.9319553
• Log P: 2.932007
• 摩尔折射率: 146.816 cm^3
• 极化性: 56.707336 Å^3
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -7.41
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 6