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

• ChemBase编号: 568193
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN(CCO)C)O
• Canonical SMILES: OCCN(CC1(O)CCCN(C1=O)CCCc1ccccc1)C
• InChI: InChI=1S/C18H28N2O3/c1-19(13-14-21)15-18(23)10-6-12-20(17(18)22)11-5-9-16-7-3-2-4-8-16/h2-4,7-8,21,23H,5-6,9-15H2,1H3
• InChIKey: KCSLPASBYOCAOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9780134
• LogD (pH = 7.4): -0.28742912
• Log P: 1.079773
• 摩尔折射率: 91.4925 cm^3
• 极化性: 35.67101 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 1.3
• LOG S: -2.65
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8