1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(2-hydroxyethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 459704
• 分子式: C16H23FN2O4
• 平均质量: 326.3632232
• 单一同位素质量: 326.16418545
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCCO
• Canonical SMILES: OCCNCC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C16H23FN2O4/c1-23-13-3-4-14(17)12(9-13)10-19-7-2-5-16(22,15(19)21)11-18-6-8-20/h3-4,9,18,20,22H,2,5-8,10-11H2,1H3
• InChIKey: UTEUGAVFCMVWHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451153
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0027378
• LogD (pH = 7.4): -1.426633
• Log P: -0.051474195
• 摩尔折射率: 83.5214 cm^3
• 极化性: 32.401764 Å^3
• 极化表面积: 82.03 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: 5
• 质子供体: 3
• Log P: -0.22
• LOG S: -2.7
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 7