3-hydroxy-1-(2-methoxyethyl)-3-({[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 599820
• 分子式: C13H22N4O3S
• 平均质量: 314.40378
• 单一同位素质量: 314.14126158
• SMILES: n1nc(c(s1)CNCC1(C(=O)N(CCC1)CCOC)O)C
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNCc1snnc1C
• InChI: InChI=1S/C13H22N4O3S/c1-10-11(21-16-15-10)8-14-9-13(19)4-3-5-17(12(13)18)6-7-20-2/h14,19H,3-9H2,1-2H3
• InChIKey: AFGATEJDTPQHDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-({[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-3-({[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(2-methoxyethyl)-3-({[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450418
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.475365
• LogD (pH = 7.4): -0.8680751
• Log P: -0.54083115
• 摩尔折射率: 80.2666 cm^3
• 极化性: 30.857477 Å^3
• 极化表面积: 87.58 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: 6
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.52
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7