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

• ChemBase编号: 440559
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2sc(cc2)CC)CCC1
• Canonical SMILES: CCc1ccc(s1)C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C21H24N4OS/c1-2-18-5-6-19(27-18)21(26)25-12-3-4-17(15-25)20-23-11-13-24(20)14-16-7-9-22-10-8-16/h5-11,13,17H,2-4,12,14-15H2,1H3
• InChIKey: MLTBOKGRNKTCQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(5-ethylthiophene-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(5-ethylthiophene-2-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-[(2-{1-[(5-ethyl-2-thienyl)carbonyl]piperidin-3-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): 2.5195732
• LogD (pH = 7.4): 3.4035494
• Log P: 3.4352303
• 摩尔折射率: 107.7901 cm^3
• 极化性: 40.775536 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: 2.22
• LOG S: -2.57
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5