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

• ChemBase编号: 794648
• 分子式: C20H31FN2O3
• 平均质量: 366.4701432
• 单一同位素质量: 366.23187108
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN(CCC(C)C)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN(CCC(C)C)C)F
• InChI: InChI=1S/C20H31FN2O3/c1-15(2)8-11-22(3)14-20(25)9-5-10-23(19(20)24)13-16-12-17(26-4)6-7-18(16)21/h6-7,12,15,25H,5,8-11,13-14H2,1-4H3
• InChIKey: FQBYELOUBGZUDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7735885
• LogD (pH = 7.4): 0.43976963
• Log P: 2.6325939
• 摩尔折射率: 100.946 cm^3
• 极化性: 39.07734 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.75
• LOG S: -4.22
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8