5-methyl-1-[2-(morpholin-4-yl)ethyl]-5-phenylpiperidin-2-one

• ChemBase编号: 462944
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CCN1CCOCC1
• Canonical SMILES: O=C1CCC(CN1CCN1CCOCC1)(C)c1ccccc1
• InChI: InChI=1S/C18H26N2O2/c1-18(16-5-3-2-4-6-16)8-7-17(21)20(15-18)10-9-19-11-13-22-14-12-19/h2-6H,7-15H2,1H3
• InChIKey: PJTWRXFXULYBEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[2-(morpholin-4-yl)ethyl]-5-phenylpiperidin-2-one
• IUPAC传统名: 5-methyl-1-[2-(morpholin-4-yl)ethyl]-5-phenylpiperidin-2-one
• 别名: 5-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9604509
• LogD (pH = 7.4): 1.7370279
• Log P: 1.7655572
• 摩尔折射率: 87.8139 cm^3
• 极化性: 34.395584 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.93
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4