2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide

• ChemBase编号: 579275
• 分子式: C22H23N5O2S
• 平均质量: 421.51532
• 单一同位素质量: 421.157246
• SMILES: c1(ncc(s1)CNC(=O)CC1N(Cc2cnccc2)CCNC1=O)c1ccccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccnc1)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C22H23N5O2S/c28-20(25-13-18-14-26-22(30-18)17-6-2-1-3-7-17)11-19-21(29)24-9-10-27(19)15-16-5-4-8-23-12-16/h1-8,12,14,19H,9-11,13,15H2,(H,24,29)(H,25,28)
• InChIKey: KTAQAGCNTYBGFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• 别名: 2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.652173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7716341
• LogD (pH = 7.4): 1.2914225
• Log P: 1.3043233
• 摩尔折射率: 125.2332 cm^3
• 极化性: 45.020313 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.47
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7