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

• ChemBase编号: 360562
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: [nH]1c(=O)[nH]nc1CNCC1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1n[nH]c(=O)[nH]1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H27N5O3/c1-13(2)15-6-4-14(5-7-15)11-24-9-3-8-19(27,17(24)25)12-20-10-16-21-18(26)23-22-16/h4-7,13,20,27H,3,8-12H2,1-2H3,(H2,21,22,23,26)
• InChIKey: FRDHZMXGNGOUNX-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-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-({[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(4-isopropylbenzyl)-3-({[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 8.450885
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.3365614
• LogD (pH = 7.4): 0.8800471
• Log P: 0.8696634
• 摩尔折射率: 101.3468 cm^3
• 极化性: 39.18382 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: 0.33
• LOG S: -3.52
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 7