3-(5-{1-[(1-ethylpiperidin-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase编号: 451380
• 分子式: C24H27N3OS
• 平均质量: 405.55568
• 单一同位素质量: 405.1874835
• SMILES: c1(n(cnc1c1ccccc1)CC1N(CC)CCCC1)c1sc(C#CCO)cc1
• Canonical SMILES: CCN1CCCCC1Cn1cnc(c1c1ccc(s1)C#CCO)c1ccccc1
• InChI: InChI=1S/C24H27N3OS/c1-2-26-15-7-6-11-20(26)17-27-18-25-23(19-9-4-3-5-10-19)24(27)22-14-13-21(29-22)12-8-16-28/h3-5,9-10,13-14,18,20,28H,2,6-7,11,15-17H2,1H3
• InChIKey: SECAFTPWAMCLJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{1-[(1-ethylpiperidin-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}thiophen-2-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{3-[(1-ethylpiperidin-2-yl)methyl]-5-phenylimidazol-4-yl}thiophen-2-yl)prop-2-yn-1-ol
• 别名: 3-(5-{1-[(1-ethylpiperidin-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-2-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.007933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1843591
• LogD (pH = 7.4): 2.6409411
• Log P: 4.5804214
• 摩尔折射率: 117.3891 cm^3
• 极化性: 48.256104 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.55
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7