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

• ChemBase编号: 630259
• 分子式: C19H29FN2O3
• 平均质量: 352.4435632
• 单一同位素质量: 352.21622102
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCCC(C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCCC(C)C)F
• InChI: InChI=1S/C19H29FN2O3/c1-14(2)7-9-21-13-19(24)8-4-10-22(18(19)23)12-15-11-16(25-3)5-6-17(15)20/h5-6,11,14,21,24H,4,7-10,12-13H2,1-3H3
• InChIKey: ZGLJYZVFSKQVMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.45984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9309124
• LogD (pH = 7.4): 0.12190302
• Log P: 2.2495458
• 摩尔折射率: 95.6513 cm^3
• 极化性: 37.24125 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: 2.26
• LOG S: -3.7
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8