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

• ChemBase编号: 779027
• 分子式: C19H29FN2O3
• 平均质量: 352.4435632
• 单一同位素质量: 352.21622102
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN(CC(C)C)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN(CC(C)C)C)F
• InChI: InChI=1S/C19H29FN2O3/c1-14(2)11-21(3)13-19(24)8-5-9-22(18(19)23)12-15-10-16(25-4)6-7-17(15)20/h6-7,10,14,24H,5,8-9,11-13H2,1-4H3
• InChIKey: DUODZWMGURZCFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.458597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1711872
• LogD (pH = 7.4): -0.10159902
• Log P: 2.2659788
• 摩尔折射率: 96.268 cm^3
• 极化性: 37.24125 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: 2.22
• LOG S: -3.67
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7