3-hydroxy-3-({[(1-hydroxycyclohexyl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 787685
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C1(=O)C(O)(CNCC2(O)CCCCC2)CCCN1CCCc1ccccc1
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CNCC1(O)CCCCC1
• InChI: InChI=1S/C22H34N2O3/c25-20-22(27,18-23-17-21(26)12-5-2-6-13-21)14-8-16-24(20)15-7-11-19-9-3-1-4-10-19/h1,3-4,9-10,23,26-27H,2,5-8,11-18H2
• InChIKey: DEONJSSKPZLSQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[(1-hydroxycyclohexyl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({[(1-hydroxycyclohexyl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-hydroxy-3-({[(1-hydroxycyclohexyl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450293
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.69229734
• LogD (pH = 7.4): 0.6291801
• Log P: 2.4197643
• 摩尔折射率: 107.1016 cm^3
• 极化性: 42.30863 Å^3
• 极化表面积: 72.8 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: 2.26
• LOG S: -3.86
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 8