N-(2-hydroxyethyl)-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 461351
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: C(C1N(Cc2ncccc2)CCNC1=O)C(=O)N(Cc1sccc1)CCO
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccccn1)Cc1cccs1
• InChI: InChI=1S/C19H24N4O3S/c24-10-9-23(14-16-5-3-11-27-16)18(25)12-17-19(26)21-7-8-22(17)13-15-4-1-2-6-20-15/h1-6,11,17,24H,7-10,12-14H2,(H,21,26)
• InChIKey: XUAYCICUPJYTFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.820321
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14549157
• LogD (pH = 7.4): 0.013788029
• Log P: 0.01624819
• 摩尔折射率: 102.6958 cm^3
• 极化性: 39.96065 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.9
• LOG S: -0.53
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 8