1-[2-(2,2-dimethyloxan-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 352829
• 分子式: C29H34FN3O4
• 平均质量: 507.5963632
• 单一同位素质量: 507.2533348
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCCc2c(F)cccc2)CCC1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCOC(C1)(C)C)NCCc1ccccc1F
• InChI: InChI=1S/C29H34FN3O4/c1-29(2)17-21(13-16-37-29)33-27(35)22-9-5-11-24(25(22)28(33)36)32-15-6-8-20(18-32)26(34)31-14-12-19-7-3-4-10-23(19)30/h3-5,7,9-11,20-21H,6,8,12-18H2,1-2H3,(H,31,34)
• InChIKey: METGDJBUEGSLHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,2-dimethyloxan-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(2,2-dimethyloxan-4-yl)-1,3-dioxoisoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-3-carboxamide
• 别名: 1-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.65853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.48503
• LogD (pH = 7.4): 3.485068
• Log P: 3.4850686
• 摩尔折射率: 140.7034 cm^3
• 极化性: 52.622173 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.48
• LOG S: -7.66
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6