3-hydroxy-3-({[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 451488
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: [nH]1c(=O)[nH]nc1CNCC1(C(=O)N(CCc2ccccc2)CCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1n[nH]c(=O)[nH]1)CCc1ccccc1
• InChI: InChI=1S/C17H23N5O3/c23-15-17(25,12-18-11-14-19-16(24)21-20-14)8-4-9-22(15)10-7-13-5-2-1-3-6-13/h1-3,5-6,18,25H,4,7-12H2,(H2,19,20,21,24)
• InChIKey: REXNJCPJNPBTRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-hydroxy-3-({[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 8.450886
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.2929174
• LogD (pH = 7.4): -0.07630289
• Log P: -0.086685196
• 摩尔折射率: 91.911 cm^3
• 极化性: 35.59317 Å^3
• 极化表面积: 106.06 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: 4
• Log P: -0.52
• LOG S: -2.58
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 7