3-({2-[1-(5-ethylthiophene-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 614784
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2sc(cc2)CC)CC1)Cc1cnccc1
• Canonical SMILES: CCc1ccc(s1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H24N4OS/c1-2-18-5-6-19(27-18)21(26)24-11-7-17(8-12-24)20-23-10-13-25(20)15-16-4-3-9-22-14-16/h3-6,9-10,13-14,17H,2,7-8,11-12,15H2,1H3
• InChIKey: BLIQWYKMBLIVGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(5-ethylthiophene-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(5-ethylthiophene-2-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(5-ethyl-2-thienyl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.450559
• LogD (pH = 7.4): 3.2484896
• Log P: 3.2793226
• 摩尔折射率: 107.9441 cm^3
• 极化性: 40.777237 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.53
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5