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

• ChemBase编号: 741289
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCn1nncc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCn1nncc1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-16(2)18-6-4-17(5-7-18)14-24-11-3-8-20(27,19(24)26)15-21-9-12-25-13-10-22-23-25/h4-7,10,13,16,21,27H,3,8-9,11-12,14-15H2,1-2H3
• InChIKey: OESBRMOXPQBTBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451595
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2070159
• LogD (pH = 7.4): 0.36620358
• Log P: 1.7473114
• 摩尔折射率: 116.0897 cm^3
• 极化性: 40.4202 Å^3
• 极化表面积: 83.28 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: 2
• Log P: 1.32
• LOG S: -3.04
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8