1-(1,3-benzoxazol-2-yl)-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}piperidin-4-amine

• ChemBase编号: 342248
• 分子式: C19H26N6OS
• 平均质量: 386.51434
• 单一同位素质量: 386.18888048
• SMILES: c1(nc2c(o1)cccc2)N1CCC(CC1)NCCSc1n(c(nn1)C)CC
• Canonical SMILES: CCn1c(SCCNC2CCN(CC2)c2nc3c(o2)cccc3)nnc1C
• InChI: InChI=1S/C19H26N6OS/c1-3-25-14(2)22-23-19(25)27-13-10-20-15-8-11-24(12-9-15)18-21-16-6-4-5-7-17(16)26-18/h4-7,15,20H,3,8-13H2,1-2H3
• InChIKey: WHDABFBZSUFODK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-benzoxazol-2-yl)-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}piperidin-4-amine
• IUPAC传统名: 1-(1,3-benzoxazol-2-yl)-N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}piperidin-4-amine
• 别名: 1-(1,3-benzoxazol-2-yl)-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9391965
• LogD (pH = 7.4): 0.15115583
• Log P: 2.235047
• 摩尔折射率: 110.5628 cm^3
• 极化性: 42.61201 Å^3
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.78
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 7