1-(2,2-dimethylpropyl)-3-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 500182
• 分子式: C19H29FN2O2
• 平均质量: 336.4441632
• 单一同位素质量: 336.2213064
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCc1c(ccc(c1)F)C
• Canonical SMILES: CC(CN1CCCC(C1=O)(O)CNCc1cc(F)ccc1C)(C)C
• InChI: InChI=1S/C19H29FN2O2/c1-14-6-7-16(20)10-15(14)11-21-12-19(24)8-5-9-22(17(19)23)13-18(2,3)4/h6-7,10,21,24H,5,8-9,11-13H2,1-4H3
• InChIKey: YSXDKGGNYKSJJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-{[(5-fluoro-2-methylbenzyl)amino]methyl}-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.451874
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.09559041
• LogD (pH = 7.4): 1.753325
• Log P: 2.9320245
• 摩尔折射率: 93.9494 cm^3
• 极化性: 36.470833 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.78
• LOG S: -3.56
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6