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

• ChemBase编号: 729816
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCc1[nH]c(nn1)c1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1nnc([nH]1)c1ccccc1)CC1CCCCC1
• InChI: InChI=1S/C22H31N5O2/c28-21-22(29,12-7-13-27(21)15-17-8-3-1-4-9-17)16-23-14-19-24-20(26-25-19)18-10-5-2-6-11-18/h2,5-6,10-11,17,23,29H,1,3-4,7-9,12-16H2,(H,24,25,26)
• InChIKey: DHJQNQHLJGPYEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.403941
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.31063825
• LogD (pH = 7.4): 1.500752
• Log P: 1.7868954
• 摩尔折射率: 123.8941 cm^3
• 极化性: 44.20854 Å^3
• 极化表面积: 94.14 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: 3
• Log P: 2.89
• LOG S: -4.7
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 7