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

• ChemBase编号: 416492
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN(CC=C)C)O
• Canonical SMILES: C=CCN(CC1(O)CCCN(C1=O)CCCc1ccccc1)C
• InChI: InChI=1S/C19H28N2O2/c1-3-13-20(2)16-19(23)12-8-15-21(18(19)22)14-7-11-17-9-5-4-6-10-17/h3-6,9-10,23H,1,7-8,11-16H2,2H3
• InChIKey: VKWYABVLOKCKCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.83
• 极化表面积: 43.78 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.443755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45538712
• LogD (pH = 7.4): 1.2749366
• Log P: 2.5011249
• 摩尔折射率: 94.3629 cm^3
• 极化性: 36.659687 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8