3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 630633
• 分子式: C18H28FN3O2
• 平均质量: 337.4322232
• 单一同位素质量: 337.21655537
• SMILES: C1(C(=O)N(Cc2c(F)cccc2)CCC1)(CN(CCN(C)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccccc1F)CCN(C)C
• InChI: InChI=1S/C18H28FN3O2/c1-20(2)11-12-21(3)14-18(24)9-6-10-22(17(18)23)13-15-7-4-5-8-16(15)19/h4-5,7-8,24H,6,9-14H2,1-3H3
• InChIKey: VUHVSVZBHMTWBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(2-fluorobenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.444508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3461382
• LogD (pH = 7.4): -0.75425047
• Log P: 1.1979915
• 摩尔折射率: 94.0797 cm^3
• 极化性: 36.237247 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.56
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7