N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 427732
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: C(C1N(Cc2cnccc2)CCNC1=O)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1sccc1C)C)Cc1cccnc1
• InChI: InChI=1S/C19H24N4O2S/c1-14-5-9-26-17(14)13-22(2)18(24)10-16-19(25)21-7-8-23(16)12-15-4-3-6-20-11-15/h3-6,9,11,16H,7-8,10,12-13H2,1-2H3,(H,21,25)
• InChIKey: SQURTLTWXMJQDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-methyl-N-[(3-methyl-2-thienyl)methyl]-2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.967055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55262893
• LogD (pH = 7.4): 1.1229678
• Log P: 1.1382997
• 摩尔折射率: 101.9669 cm^3
• 极化性: 39.23252 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -0.56
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6