1-(2,2-dimethylpropyl)-3-hydroxy-3-{[(2-phenoxyethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 564545
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCCOc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCOc1ccccc1)CC(C)(C)C
• InChI: InChI=1S/C19H30N2O3/c1-18(2,3)15-21-12-7-10-19(23,17(21)22)14-20-11-13-24-16-8-5-4-6-9-16/h4-6,8-9,20,23H,7,10-15H2,1-3H3
• InChIKey: MJDHYSUIMTXWGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[(2-phenoxyethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[(2-phenoxyethyl)amino]methyl}piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[(2-phenoxyethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.452301
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.63728106
• LogD (pH = 7.4): 1.0223739
• Log P: 2.1954777
• 摩尔折射率: 94.6314 cm^3
• 极化性: 37.570343 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: 2.25
• LOG S: -3.56
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8