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

• ChemBase编号: 326085
• 分子式: C25H28N4O2S
• 平均质量: 448.58042
• 单一同位素质量: 448.19329716
• SMILES: c1(c(C(=O)N(C)C)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)N(C)C
• InChI: InChI=1S/C25H28N4O2S/c1-17-15-23(32-16-17)22-10-9-21(25(31)27(3)4)24(26-22)29-13-11-28(12-14-29)20-7-5-19(6-8-20)18(2)30/h5-10,15-16H,11-14H2,1-4H3
• InChIKey: KXTWHAJAYKJPNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.5634
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.371562
• LogD (pH = 7.4): 4.3755484
• Log P: 4.3756
• 摩尔折射率: 131.1617 cm^3
• 极化性: 49.5626 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.18
• LOG S: -6.7
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5