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

• ChemBase编号: 71144
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: C1(=N/C(=C\c2c3c(sc2)cccc3)/C(=O)N1)N1CCCC(C1)C
• Canonical SMILES: CC1CCCN(C1)C1=N/C(=C\c2csc3c2cccc3)/C(=O)N1
• InChI: InChI=1S/C18H19N3OS/c1-12-5-4-8-21(10-12)18-19-15(17(22)20-18)9-13-11-23-16-7-3-2-6-14(13)16/h2-3,6-7,9,11-12H,4-5,8,10H2,1H3,(H,19,20,22)/b15-9-
• InChIKey: YPQXGBAMSZPXNU-DHDCSXOGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162103540
• PubChem CID: 71299844

理论计算性质

• Acid pKa: 10.958553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3777754
• LogD (pH = 7.4): 3.3781674
• Log P: 3.3782802
• 摩尔折射率: 93.9297 cm^3
• 极化性: 36.35425 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