3-[(dimethylamino)methyl]-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 823676
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCCc1ccccc1)C
• InChI: InChI=1S/C17H26N2O2/c1-18(2)14-17(21)11-7-13-19(16(17)20)12-6-10-15-8-4-3-5-9-15/h3-5,8-9,21H,6-7,10-14H2,1-2H3
• InChIKey: UDECBOZZCIOMAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.446192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3958001
• LogD (pH = 7.4): 0.22767375
• Log P: 1.7698749
• 摩尔折射率: 85.2002 cm^3
• 极化性: 33.21142 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: 2.48
• LOG S: -1.81
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5