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

• ChemBase编号: 624480
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ncccc3)CCC2)cc(sc1)C
• Canonical SMILES: Cc1scc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H22N4OS/c1-15-11-17(14-26-15)20(25)24-9-4-5-16(12-24)19-22-8-10-23(19)13-18-6-2-3-7-21-18/h2-3,6-8,10-11,14,16H,4-5,9,12-13H2,1H3
• InChIKey: OHMXFKSMTRVINY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[1-(5-methylthiophene-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({2-[1-(5-methylthiophene-3-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-[(2-{1-[(5-methyl-3-thienyl)carbonyl]-3-piperidinyl}-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): 2.1995373
• LogD (pH = 7.4): 2.912357
• Log P: 2.939694
• 摩尔折射率: 102.9598 cm^3
• 极化性: 38.9337 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.49
• LOG S: -1.84
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4