1-{4-[4-phenyl-1-(piperidin-3-yl)-1H-imidazol-5-yl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 567950
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: c1(c2cc(sc2)C(=O)C)n(cnc1c1ccccc1)C1CNCCC1
• Canonical SMILES: CC(=O)c1scc(c1)c1c(ncn1C1CCCNC1)c1ccccc1
• InChI: InChI=1S/C20H21N3OS/c1-14(24)18-10-16(12-25-18)20-19(15-6-3-2-4-7-15)22-13-23(20)17-8-5-9-21-11-17/h2-4,6-7,10,12-13,17,21H,5,8-9,11H2,1H3
• InChIKey: SZNFYNWHUWTHJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-phenyl-1-(piperidin-3-yl)-1H-imidazol-5-yl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[5-phenyl-3-(piperidin-3-yl)imidazol-4-yl]thiophen-2-yl}ethanone
• 别名: 1-[4-(4-phenyl-1-piperidin-3-yl-1H-imidazol-5-yl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.852622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08397011
• LogD (pH = 7.4): 0.8281102
• Log P: 3.250444
• 摩尔折射率: 100.9157 cm^3
• 极化性: 41.417603 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.21
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4