N-(9H-fluoren-9-yl)-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 824857
• 分子式: C28H28N2O3
• 平均质量: 440.53352
• 单一同位素质量: 440.20999277
• SMILES: C1(NC(=O)C2CN(C(=O)CC2)CCc2ccc(cc2)OC)c2c(c3c1cccc3)cccc2
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H28N2O3/c1-33-21-13-10-19(11-14-21)16-17-30-18-20(12-15-26(30)31)28(32)29-27-24-8-4-2-6-22(24)23-7-3-5-9-25(23)27/h2-11,13-14,20,27H,12,15-18H2,1H3,(H,29,32)
• InChIKey: HTRDPVGYPNPMAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(9H-fluoren-9-yl)-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(9H-fluoren-9-yl)-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-9H-fluoren-9-yl-1-[2-(4-methoxyphenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.287262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9221766
• LogD (pH = 7.4): 3.9221764
• Log P: 3.9221768
• 摩尔折射率: 128.3648 cm^3
• 极化性: 50.937996 Å^3
• 极化表面积: 58.64 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: 4.31
• LOG S: -5.38
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5