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

• ChemBase编号: 315741
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCC(C)(C)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCC(C)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-15-7-5-8-16(11-15)12-21-10-6-9-19(23,17(21)22)14-20-13-18(2,3)4/h5,7-8,11,20,23H,6,9-10,12-14H2,1-4H3
• InChIKey: IIFAZIBCZSKTJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.459932
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.39169422
• LogD (pH = 7.4): 0.6577902
• Log P: 2.7893226
• 摩尔折射率: 93.733 cm^3
• 极化性: 36.81783 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: 3.44
• LOG S: -3.88
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6