3-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 635028
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN(Cc1cc2c(non2)cc1)C)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C17H24N4O4/c1-20(11-13-4-5-14-15(10-13)19-25-18-14)12-17(23)6-3-7-21(16(17)22)8-9-24-2/h4-5,10,23H,3,6-9,11-12H2,1-2H3
• InChIKey: SVMGCLGRHJCCSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 3-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

Provided by Chembridge

• Log P: 0.57
• LOG S: -2.23
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1

JChem

• 摩尔折射率: 92.9645 cm^3
• 极化性: 36.564255 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.442965
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5874665
• LogD (pH = 7.4): -0.84863013
• Log P: 0.33969226