N-(3-cyanothiophen-2-yl)-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzamide

• ChemBase编号: 583935
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(c(C#N)ccs1)NC(=O)c1ccc(CN2C(C(=O)NCC2)C)cc1
• Canonical SMILES: N#Cc1ccsc1NC(=O)c1ccc(cc1)CN1CCNC(=O)C1C
• InChI: InChI=1S/C18H18N4O2S/c1-12-16(23)20-7-8-22(12)11-13-2-4-14(5-3-13)17(24)21-18-15(10-19)6-9-25-18/h2-6,9,12H,7-8,11H2,1H3,(H,20,23)(H,21,24)
• InChIKey: UBDJKIMUNDYRJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyanothiophen-2-yl)-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzamide
• IUPAC传统名: N-(3-cyanothiophen-2-yl)-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzamide
• 别名: N-(3-cyano-2-thienyl)-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.218408
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2773181
• LogD (pH = 7.4): 2.0709774
• Log P: 2.1010175
• 摩尔折射率: 97.4499 cm^3
• 极化性: 36.50919 Å^3
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.44
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 4