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

• ChemBase编号: 818784
• 分子式: C14H22N2O3S
• 平均质量: 298.40108
• 单一同位素质量: 298.13511357
• SMILES: C1(=O)C(O)(CNCc2cscc2)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNCc1cscc1
• InChI: InChI=1S/C14H22N2O3S/c1-19-7-6-16-5-2-4-14(18,13(16)17)11-15-9-12-3-8-20-10-12/h3,8,10,15,18H,2,4-7,9,11H2,1H3
• InChIKey: CCPFZPBFXWHOSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.400315
• LogD (pH = 7.4): -0.71963495
• Log P: 0.3870636
• 摩尔折射率: 78.6988 cm^3
• 极化性: 30.74824 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 0.32
• LOG S: -2.96
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7