1-(4-{[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 727892
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: c1(n(ccn1)CCCC)C1CCN(Cc2cc(sc2)C(=O)C)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H27N3OS/c1-3-4-8-22-11-7-20-19(22)17-5-9-21(10-6-17)13-16-12-18(15(2)23)24-14-16/h7,11-12,14,17H,3-6,8-10,13H2,1-2H3
• InChIKey: MVYFZZBIGVAKOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(1-butylimidazol-2-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.73394895
• LogD (pH = 7.4): 2.8145294
• Log P: 3.2070434
• 摩尔折射率: 99.8554 cm^3
• 极化性: 38.18874 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.52
• LOG S: -2.86
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7