3-[(tert-butylamino)methyl]-3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 431255
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(CNC(C)(C)C)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC(C)(C)C)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H32N2O2/c1-15(2)17-9-7-16(8-10-17)13-22-12-6-11-20(24,18(22)23)14-21-19(3,4)5/h7-10,15,21,24H,6,11-14H2,1-5H3
• InChIKey: GYBBSPMYRLMFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(tert-butylamino)methyl]-3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-[(tert-butylamino)methyl]-3-hydroxy-1-[(4-isopropylphenyl)methyl]piperidin-2-one
• 别名: 3-[(tert-butylamino)methyl]-3-hydroxy-1-(4-isopropylbenzyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.45731
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.21627772
• LogD (pH = 7.4): 0.8996558
• Log P: 2.952566
• 摩尔折射率: 98.5459 cm^3
• 极化性: 38.659924 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: 3.75
• LOG S: -3.99
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5