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

• ChemBase编号: 706824
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCc1[nH]c(=O)[nH]n1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1n[nH]c(=O)[nH]1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H29N5O3/c1-14(2)16-6-4-15(5-7-16)12-25-11-3-9-20(28,18(25)26)13-21-10-8-17-22-19(27)24-23-17/h4-7,14,21,28H,3,8-13H2,1-2H3,(H2,22,23,24,27)
• InChIKey: UONKQGHCZWGSQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8188
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.4373666
• LogD (pH = 7.4): 0.23734319
• Log P: 0.6479184
• 摩尔折射率: 106.0462 cm^3
• 极化性: 41.01983 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: 0.16
• LOG S: -3.47
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 8