1-(3,3-diphenylpiperidin-1-yl)-2-hydroxyethan-1-one

• ChemBase编号: 643808
• 分子式: C19H21NO2
• 平均质量: 295.37554
• 单一同位素质量: 295.15722892
• SMILES: N1(CC(c2ccccc2)(c2ccccc2)CCC1)C(=O)CO
• Canonical SMILES: OCC(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H21NO2/c21-14-18(22)20-13-7-12-19(15-20,16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,21H,7,12-15H2
• InChIKey: ABSLSUNCJRNJES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,3-diphenylpiperidin-1-yl)-2-hydroxyethan-1-one
• IUPAC传统名: 1-(3,3-diphenylpiperidin-1-yl)-2-hydroxyethanone
• 别名: 2-(3,3-diphenylpiperidin-1-yl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632495
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4607635
• LogD (pH = 7.4): 2.4607632
• Log P: 2.4607635
• 摩尔折射率: 97.6576 cm^3
• 极化性: 33.918457 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.0
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3