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

• ChemBase编号: 750562
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)c2sc(cc2)CC)CCC1
• Canonical SMILES: CCc1ccc(s1)C(=O)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H24N4OS/c1-2-18-8-9-19(27-18)21(26)25-12-5-6-16(14-25)20-23-11-13-24(20)15-17-7-3-4-10-22-17/h3-4,7-11,13,16H,2,5-6,12,14-15H2,1H3
• InChIKey: PXRWVFNWHQPWHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[1-(5-ethylthiophene-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({2-[1-(5-ethylthiophene-2-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-[(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): 2.7765455
• LogD (pH = 7.4): 3.489365
• Log P: 3.5167022
• 摩尔折射率: 107.2679 cm^3
• 极化性: 40.77802 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