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

• ChemBase编号: 735124
• 分子式: C21H31FN2O3
• 平均质量: 378.4808432
• 单一同位素质量: 378.23187108
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCCC1CCCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCCC1CCCC1)F
• InChI: InChI=1S/C21H31FN2O3/c1-27-18-7-8-19(22)17(13-18)14-24-12-4-10-21(26,20(24)25)15-23-11-9-16-5-2-3-6-16/h7-8,13,16,23,26H,2-6,9-12,14-15H2,1H3
• InChIKey: GASWREOAAPDFMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.459821
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.50539076
• LogD (pH = 7.4): 0.5480783
• Log P: 2.6749573
• 摩尔折射率: 103.0511 cm^3
• 极化性: 40.192657 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.41
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8