1-(1,3-benzothiazol-2-yl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}piperidin-4-amine

• ChemBase编号: 522821
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(nc2c(s1)cccc2)N1CCC(CC1)NCCOc1nonc1C
• Canonical SMILES: Cc1nonc1OCCNC1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H21N5O2S/c1-12-16(21-24-20-12)23-11-8-18-13-6-9-22(10-7-13)17-19-14-4-2-3-5-15(14)25-17/h2-5,13,18H,6-11H2,1H3
• InChIKey: HQQOSCKTMYKPRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.63404757
• LogD (pH = 7.4): 0.59610915
• Log P: 2.5082464
• 摩尔折射率: 97.0148 cm^3
• 极化性: 37.60191 Å^3
• 极化表面积: 76.31 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: 2.18
• LOG S: -2.67
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 6