3-{[benzyl(methyl)amino]methyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 831174
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN(Cc1ccccc1)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN(Cc1ccccc1)C)F
• InChI: InChI=1S/C22H27FN2O3/c1-24(14-17-7-4-3-5-8-17)16-22(27)11-6-12-25(21(22)26)15-18-13-19(28-2)9-10-20(18)23/h3-5,7-10,13,27H,6,11-12,14-16H2,1-2H3
• InChIKey: OWUDEYCSVAHZAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[benzyl(methyl)amino]methyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{[benzyl(methyl)amino]methyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-{[benzyl(methyl)amino]methyl}-1-(2-fluoro-5-methoxybenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.443009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37331507
• LogD (pH = 7.4): 1.2828747
• Log P: 2.7461488
• 摩尔折射率: 107.1364 cm^3
• 极化性: 41.291798 Å^3
• 极化表面积: 53.01 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: 2.83
• LOG S: -4.43
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7