2-(1-methyl-1H-imidazol-2-yl)-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine

• ChemBase编号: 405997
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1C(c2n(ccn2)C)CCCC1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CCCCC1c1nccn1C
• InChI: InChI=1S/C21H26N4OS/c1-15-18(23-21(26-15)16-7-9-17(27-3)10-8-16)14-25-12-5-4-6-19(25)20-22-11-13-24(20)2/h7-11,13,19H,4-6,12,14H2,1-3H3
• InChIKey: WPCJGQDVKYXWIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-imidazol-2-yl)-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine
• IUPAC传统名: 1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-2-(1-methylimidazol-2-yl)piperidine
• 别名: 2-(1-methyl-1H-imidazol-2-yl)-1-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7328436
• LogD (pH = 7.4): 3.7044046
• Log P: 3.7557225
• 摩尔折射率: 121.4765 cm^3
• 极化性: 43.24957 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.73
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4