1-(2-{[(6-hydroxynaphthalen-2-yl)methyl](methyl)amino}ethyl)piperidin-2-one

• ChemBase编号: 603547
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(C(=O)CCCC1)CCN(Cc1cc2c(cc(cc2)O)cc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)ccc(c2)O)CCN1CCCCC1=O
• InChI: InChI=1S/C19H24N2O2/c1-20(10-11-21-9-3-2-4-19(21)23)14-15-5-6-17-13-18(22)8-7-16(17)12-15/h5-8,12-13,22H,2-4,9-11,14H2,1H3
• InChIKey: XITOPAWEVUEDGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(6-hydroxynaphthalen-2-yl)methyl](methyl)amino}ethyl)piperidin-2-one
• IUPAC传统名: 1-(2-{[(6-hydroxynaphthalen-2-yl)methyl](methyl)amino}ethyl)piperidin-2-one
• 别名: 1-{2-[[(6-hydroxy-2-naphthyl)methyl](methyl)amino]ethyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 9.798146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2378305
• LogD (pH = 7.4): 1.5293591
• Log P: 2.3662589
• 摩尔折射率: 92.8184 cm^3
• 极化性: 37.043217 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: 2.83
• LOG S: -3.31
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5