3-hydroxy-3-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 751766
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C1(=O)C(O)(CNCCc2nc[nH]c2)CCCN1CCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1c[nH]cn1)CCc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c24-18-19(25,14-20-10-7-17-13-21-15-22-17)9-4-11-23(18)12-8-16-5-2-1-3-6-16/h1-3,5-6,13,15,20,25H,4,7-12,14H2,(H,21,22)
• InChIKey: NGAVMGJQUFFCDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-hydroxy-3-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.449344
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.68932
• LogD (pH = 7.4): -0.660176
• Log P: 0.86674607
• 摩尔折射率: 97.0491 cm^3
• 极化性: 37.7009 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 3
• Log P: 0.41
• LOG S: -2.05
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 8