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

• ChemBase编号: 790728
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCc1ccccc1)C
• InChI: InChI=1S/C16H24N2O2/c1-17(2)13-16(20)10-6-11-18(15(16)19)12-9-14-7-4-3-5-8-14/h3-5,7-8,20H,6,9-13H2,1-2H3
• InChIKey: OCAFCNQTJJNZIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.446101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8403687
• LogD (pH = 7.4): -0.21689487
• Log P: 1.3253063
• 摩尔折射率: 80.5992 cm^3
• 极化性: 31.36829 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -1.45
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4