1-(1,3-benzoxazol-2-yl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-amine

• ChemBase编号: 354940
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(nc2c(o1)cccc2)N1CCC(NCc2nc(no2)CSC)CC1
• Canonical SMILES: CSCc1noc(n1)CNC1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C17H21N5O2S/c1-25-11-15-20-16(24-21-15)10-18-12-6-8-22(9-7-12)17-19-13-4-2-3-5-14(13)23-17/h2-5,12,18H,6-11H2,1H3
• InChIKey: HZYLLNNTOUEMNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-benzoxazol-2-yl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-amine
• IUPAC传统名: 1-(1,3-benzoxazol-2-yl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-amine
• 别名: 1-(1,3-benzoxazol-2-yl)-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0737259
• LogD (pH = 7.4): 2.5459514
• Log P: 2.7485693
• 摩尔折射率: 98.4417 cm^3
• 极化性: 38.255363 Å^3
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.76
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 6