N-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 381941
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N(Cc1ncccc1C)C
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1cccs1)Cc1ncccc1C
• InChI: InChI=1S/C19H24N4O2S/c1-14-5-3-7-20-16(14)13-22(2)18(24)11-17-19(25)21-8-9-23(17)12-15-6-4-10-26-15/h3-7,10,17H,8-9,11-13H2,1-2H3,(H,21,25)
• InChIKey: OAXZXCGGQTYAMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-methyl-N-[(3-methyl-2-pyridinyl)methyl]-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.88684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13944063
• LogD (pH = 7.4): 1.1679416
• Log P: 1.2197716
• 摩尔折射率: 101.4447 cm^3
• 极化性: 39.24059 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: -0.71
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6