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

• ChemBase编号: 730992
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CC(CN)CCC1
• Canonical SMILES: NCC1CCCN(C1)Cc1nc(oc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C18H25N3OS/c1-13-17(12-21-9-3-4-14(10-19)11-21)20-18(22-13)15-5-7-16(23-2)8-6-15/h5-8,14H,3-4,9-12,19H2,1-2H3
• InChIKey: NZUFBPWDRBJYSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2656326
• LogD (pH = 7.4): -0.3202589
• Log P: 2.5038898
• 摩尔折射率: 107.8991 cm^3
• 极化性: 38.461815 Å^3
• 极化表面积: 55.29 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: 1
• Log P: 3.04
• LOG S: -3.21
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 5