3-[(4,4-diphenylpiperidin-1-yl)methyl]-3-hydroxy-1-methylpiperidin-2-one

• ChemBase编号: 619458
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: C1(C(=O)N(CCC1)C)(CN1CCC(CC1)(c1ccccc1)c1ccccc1)O
• Canonical SMILES: CN1CCCC(C1=O)(O)CN1CCC(CC1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H30N2O2/c1-25-16-8-13-24(28,22(25)27)19-26-17-14-23(15-18-26,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,28H,8,13-19H2,1H3
• InChIKey: QDJLKATVKAENBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4,4-diphenylpiperidin-1-yl)methyl]-3-hydroxy-1-methylpiperidin-2-one
• IUPAC传统名: 3-[(4,4-diphenylpiperidin-1-yl)methyl]-3-hydroxy-1-methylpiperidin-2-one
• 别名: 3-[(4,4-diphenylpiperidin-1-yl)methyl]-3-hydroxy-1-methylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.459195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4142045
• LogD (pH = 7.4): 0.68683296
• Log P: 3.0172122
• 摩尔折射率: 123.0817 cm^3
• 极化性: 43.853317 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.26
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4