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

• ChemBase编号: 518988
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C1(=O)C(O)(CNCc2cc(ccc2)C)CCCN1CCCc1ccccc1
• Canonical SMILES: Cc1cccc(c1)CNCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-19-8-5-11-21(16-19)17-24-18-23(27)13-7-15-25(22(23)26)14-6-12-20-9-3-2-4-10-20/h2-5,8-11,16,24,27H,6-7,12-15,17-18H2,1H3
• InChIKey: QZIWMABHHDXXBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452575
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.68028456
• LogD (pH = 7.4): 2.262681
• Log P: 3.6247215
• 摩尔折射率: 109.5593 cm^3
• 极化性: 42.744183 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.71
• LOG S: -5.04
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8