2-[(2-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

• ChemBase编号: 542739
• 分子式: C22H24N4OS
• 平均质量: 392.51716
• 单一同位素质量: 392.16708241
• SMILES: C(=O)(c1c(SC)cccc1)N1CCC(c2n(ccn2)Cc2ncccc2)CC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C22H24N4OS/c1-28-20-8-3-2-7-19(20)22(27)25-13-9-17(10-14-25)21-24-12-15-26(21)16-18-6-4-5-11-23-18/h2-8,11-12,15,17H,9-10,13-14,16H2,1H3
• InChIKey: DICVHMCCIAOUQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC传统名: 2-[(2-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}imidazol-1-yl)methyl]pyridine
• 别名: 2-[(2-{1-[2-(methylthio)benzoyl]piperidin-4-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): 2.2315474
• LogD (pH = 7.4): 2.9567997
• Log P: 2.9857008
• 摩尔折射率: 113.7106 cm^3
• 极化性: 43.392326 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: 1.55
• LOG S: -2.08
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5