2-methyl-1-[4-({2-[4-(methylsulfanyl)phenyl]-1H-imidazol-1-yl}methyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 820216
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: n1(c(ncc1)c1ccc(SC)cc1)CC1CCN(C(=O)C(C)C)CC1
• Canonical SMILES: CSc1ccc(cc1)c1nccn1CC1CCN(CC1)C(=O)C(C)C
• InChI: InChI=1S/C20H27N3OS/c1-15(2)20(24)22-11-8-16(9-12-22)14-23-13-10-21-19(23)17-4-6-18(25-3)7-5-17/h4-7,10,13,15-16H,8-9,11-12,14H2,1-3H3
• InChIKey: OIISESCUDBCBBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[4-({2-[4-(methylsulfanyl)phenyl]-1H-imidazol-1-yl}methyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-methyl-1-[4-({2-[4-(methylsulfanyl)phenyl]imidazol-1-yl}methyl)piperidin-1-yl]propan-1-one
• 别名: 1-isobutyryl-4-({2-[4-(methylthio)phenyl]-1H-imidazol-1-yl}methyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.088873
• LogD (pH = 7.4): 3.6674266
• Log P: 3.6892626
• 摩尔折射率: 115.5117 cm^3
• 极化性: 41.116276 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.8
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5