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

• ChemBase编号: 474553
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2cscc2)CCC1
• Canonical SMILES: O=C(c1cscc1)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H20N4OS/c24-19(17-5-11-25-14-17)23-9-1-2-16(13-23)18-21-8-10-22(18)12-15-3-6-20-7-4-15/h3-8,10-11,14,16H,1-2,9,12-13H2
• InChIKey: FBMQWKPZIZEVBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(thiophene-3-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-({2-[1-(3-thienylcarbonyl)-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): 1.2967042
• LogD (pH = 7.4): 2.1806805
• Log P: 2.2123613
• 摩尔折射率: 98.4257 cm^3
• 极化性: 37.17204 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: 1.03
• LOG S: -1.35
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4