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

• ChemBase编号: 530882
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCC(CC1)N
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CCC(CC1)N
• InChI: InChI=1S/C17H23N3OS/c1-12-16(11-20-9-7-14(18)8-10-20)19-17(21-12)13-3-5-15(22-2)6-4-13/h3-6,14H,7-11,18H2,1-2H3
• InChIKey: ARUMAUUAURUAEQ-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-4-amine
• IUPAC传统名: 1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-4-amine
• 别名: 1-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2686865
• LogD (pH = 7.4): -0.78682005
• Log P: 2.0017323
• 摩尔折射率: 103.1799 cm^3
• 极化性: 36.616825 Å^3
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.91
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 4