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

• ChemBase编号: 718176
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCC(N2CCOCC2)CC1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H29N3O2S/c1-16-20(22-21(26-16)17-3-5-19(27-2)6-4-17)15-23-9-7-18(8-10-23)24-11-13-25-14-12-24/h3-6,18H,7-15H2,1-2H3
• InChIKey: HOJZYIDOEFWHPN-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]morpholine
• IUPAC传统名: 4-[1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-4-yl]morpholine
• 别名: 4-[1-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)-4-piperidinyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5451919
• LogD (pH = 7.4): 1.6456292
• Log P: 2.5988603
• 摩尔折射率: 122.3237 cm^3
• 极化性: 43.937195 Å^3
• 极化表面积: 41.74 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: 2.51
• LOG S: -2.27
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4