1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-5,5-diphenylpiperidin-2-one

• ChemBase编号: 855207
• 分子式: C24H29NO3
• 平均质量: 379.49196
• 单一同位素质量: 379.21474379
• SMILES: N1(CC(CCC1=O)(c1ccccc1)c1ccccc1)CC1(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CN1CC(CCC1=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H29NO3/c26-19-23(13-15-28-16-14-23)17-25-18-24(12-11-22(25)27,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,26H,11-19H2
• InChIKey: KQKNQCBYLRQEJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-5,5-diphenylpiperidin-2-one
• IUPAC传统名: 1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-5,5-diphenylpiperidin-2-one
• 别名: 1-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-5,5-diphenylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 15.062589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6182334
• LogD (pH = 7.4): 2.6182337
• Log P: 2.6182337
• 摩尔折射率: 120.776 cm^3
• 极化性: 43.083622 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.68
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5