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

• ChemBase编号: 843961
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(C(=O)N2CC(c3n(Cc4cnccc4)ccn3)CCC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C20H23N5OS/c1-14-18(27-15(2)23-14)20(26)25-9-4-6-17(13-25)19-22-8-10-24(19)12-16-5-3-7-21-11-16/h3,5,7-8,10-11,17H,4,6,9,12-13H2,1-2H3
• InChIKey: WBQDTONGXIZAGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6626772
• LogD (pH = 7.4): 1.4483552
• Log P: 1.4775864
• 摩尔折射率: 105.3446 cm^3
• 极化性: 39.833996 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.25
• LOG S: -2.21
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4