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

• ChemBase编号: 862471
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: [nH]1c(=O)[nH]nc1CNCC1(C(=O)N(CCCc2ccccc2)CCC1)O
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CNCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H25N5O3/c24-16-18(26,13-19-12-15-20-17(25)22-21-15)9-5-11-23(16)10-4-8-14-6-2-1-3-7-14/h1-3,6-7,19,26H,4-5,8-13H2,(H2,20,21,22,25)
• InChIKey: FBFGBUUQCNWTTG-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-(3-phenylpropyl)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-(3-phenylpropyl)piperidin-2-one
• 别名: 3-hydroxy-3-({[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)-1-(3-phenylpropyl)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): -0.8483488
• LogD (pH = 7.4): 0.36826575
• Log P: 0.35788348
• 摩尔折射率: 96.512 cm^3
• 极化性: 37.427692 Å^3
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.09
• LOG S: -3.05
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 8