(4Z)-4-(1-benzothiophen-3-ylmethylidene)-2-(piperidin-1-yl)-4,5-dihydro-1H-imidazol-5-one

• ChemBase编号: 71143
• 分子式: C17H17N3OS
• 平均质量: 311.40138
• 单一同位素质量: 311.10923318
• SMILES: C1(=N/C(=C\c2c3c(sc2)cccc3)/C(=O)N1)N1CCCCC1
• Canonical SMILES: O=C1NC(=N/C/1=C\c1csc2c1cccc2)N1CCCCC1
• InChI: InChI=1S/C17H17N3OS/c21-16-14(18-17(19-16)20-8-4-1-5-9-20)10-12-11-22-15-7-3-2-6-13(12)15/h2-3,6-7,10-11H,1,4-5,8-9H2,(H,18,19,21)/b14-10-
• InChIKey: NVIBYCTZDOIYEX-UVTDQMKNSA-N

名称和登记号

名称

• IUPAC标准名: (4Z)-4-(1-benzothiophen-3-ylmethylidene)-2-(piperidin-1-yl)-4,5-dihydro-1H-imidazol-5-one
• IUPAC传统名: (5Z)-5-(1-benzothiophen-3-ylmethylidene)-2-(piperidin-1-yl)-3H-imidazol-4-one
• 别名: 5-Benzo[b]thiophen-3-ylmethylene-2-piperidin-1-yl-3,5-dihydro-imidazol-4-one

登记号

• PubChem SID: 162103539
• PubChem CID: 71299843

理论计算性质

• Acid pKa: 10.95902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0128865
• LogD (pH = 7.4): 3.0131958
• Log P: 3.0133073
• 摩尔折射率: 89.4581 cm^3
• 极化性: 34.510826 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false