2-(3,3-diphenylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 688709
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: C1(CN(CC(=O)NCC2OCCC2)CCC1)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CN1CCCC(C1)(c1ccccc1)c1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C24H30N2O2/c27-23(25-17-22-13-7-16-28-22)18-26-15-8-14-24(19-26,20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,22H,7-8,13-19H2,(H,25,27)
• InChIKey: PNTVHSZHTHPEMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,3-diphenylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(3,3-diphenylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(3,3-diphenylpiperidin-1-yl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.671363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0979512
• LogD (pH = 7.4): 2.82623
• Log P: 3.364423
• 摩尔折射率: 122.7424 cm^3
• 极化性: 43.926254 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.7
• LOG S: -5.02
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6