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

• ChemBase编号: 428992
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN(Cc1ccccc1)C)O
• Canonical SMILES: CN(Cc1ccccc1)CC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-18(2,3)14-21-12-8-11-19(23,17(21)22)15-20(4)13-16-9-6-5-7-10-16/h5-7,9-10,23H,8,11-15H2,1-4H3
• InChIKey: OQAAYONMPAOBQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46051973
• LogD (pH = 7.4): 1.1956671
• Log P: 2.6589491
• 摩尔折射率: 93.9865 cm^3
• 极化性: 36.896255 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.73
• LOG S: -1.8
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6