3-hydroxy-3-[(4-methylpiperidin-1-yl)methyl]-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 474555
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN1CCC(CC1)C)O
• Canonical SMILES: CC1CCN(CC1)CC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C21H32N2O2/c1-18-10-15-22(16-11-18)17-21(25)12-6-14-23(20(21)24)13-5-9-19-7-3-2-4-8-19/h2-4,7-8,18,25H,5-6,9-17H2,1H3
• InChIKey: JSBUZUYSLXVBMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-[(4-methylpiperidin-1-yl)methyl]-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-[(4-methylpiperidin-1-yl)methyl]-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-hydroxy-3-[(4-methyl-1-piperidinyl)methyl]-1-(3-phenylpropyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.453516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4971894
• LogD (pH = 7.4): 0.72269166
• Log P: 2.9072602
• 摩尔折射率: 101.8908 cm^3
• 极化性: 39.85348 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -3.28
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6