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

• ChemBase编号: 548687
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: C1(C(=O)N(Cc2c(F)cccc2)CCC1)(CN(CC)C)O
• Canonical SMILES: CCN(CC1(O)CCCN(C1=O)Cc1ccccc1F)C
• InChI: InChI=1S/C16H23FN2O2/c1-3-18(2)12-16(21)9-6-10-19(15(16)20)11-13-7-4-5-8-14(13)17/h4-5,7-8,21H,3,6,9-12H2,1-2H3
• InChIKey: KDMJZPDYCJXFMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.446133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7556796
• LogD (pH = 7.4): -0.27054757
• Log P: 1.536155
• 摩尔折射率: 80.8092 cm^3
• 极化性: 31.034554 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: 2.35
• LOG S: -1.66
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4