3-hydroxy-1-(2-phenylethyl)-3-{[(thiophen-3-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 621947
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: C1(=O)C(O)(CNCc2cscc2)CCCN1CCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cscc1)CCc1ccccc1
• InChI: InChI=1S/C19H24N2O2S/c22-18-19(23,15-20-13-17-8-12-24-14-17)9-4-10-21(18)11-7-16-5-2-1-3-6-16/h1-3,5-6,8,12,14,20,23H,4,7,9-11,13,15H2
• InChIKey: MFBIJXDKMYCQSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-phenylethyl)-3-{[(thiophen-3-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-phenylethyl)-3-{[(thiophen-3-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 3-hydroxy-1-(2-phenylethyl)-3-{[(3-thienylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451771
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3402056
• LogD (pH = 7.4): 1.3404746
• Log P: 2.4471734
• 摩尔折射率: 97.0229 cm^3
• 极化性: 37.767048 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.85
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7