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

• ChemBase编号: 344567
• 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)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C22H25N3OS/c1-16-21(24-22(26-16)19-3-5-20(27-2)6-4-19)15-25-13-9-18(10-14-25)17-7-11-23-12-8-17/h3-8,11-12,18H,9-10,13-15H2,1-2H3
• InChIKey: VHZDVUVRLZMBJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.270869
• LogD (pH = 7.4): 3.1482325
• Log P: 3.8440714
• 摩尔折射率: 122.4268 cm^3
• 极化性: 43.714542 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: 3.67
• LOG S: -4.7
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4