2-[1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-2-yl]pyridine

• ChemBase编号: 405455
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C22H25N3OS/c1-16-20(24-22(26-16)17-9-11-18(27-2)12-10-17)15-25-14-6-4-8-21(25)19-7-3-5-13-23-19/h3,5,7,9-13,21H,4,6,8,14-15H2,1-2H3
• InChIKey: JOEKFLCLAPXXOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-2-yl]pyridine
• IUPAC传统名: 2-[1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-2-yl]pyridine
• 别名: 2-[1-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)-2-piperidinyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2071872
• LogD (pH = 7.4): 4.3603787
• Log P: 4.4411497
• 摩尔折射率: 121.6189 cm^3
• 极化性: 43.792454 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 4.02
• LOG S: -4.87
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4