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

• ChemBase编号: 854856
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN(CC=C)C)O
• Canonical SMILES: C=CCN(CC1(O)CCCN(C1=O)CCc1ccccc1)C
• InChI: InChI=1S/C18H26N2O2/c1-3-12-19(2)15-18(22)11-7-13-20(17(18)21)14-10-16-8-5-4-6-9-16/h3-6,8-9,22H,1,7,10-15H2,2H3
• InChIKey: YVIDNXZVGGYSIQ-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-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[methyl(prop-2-en-1-yl)amino]methyl}-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-{[allyl(methyl)amino]methyl}-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.443664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.89995575
• LogD (pH = 7.4): 0.8303679
• Log P: 2.0565562
• 摩尔折射率: 89.7619 cm^3
• 极化性: 34.815445 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.36
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7