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

• ChemBase编号: 694753
• 分子式: C28H32FN3O4
• 平均质量: 493.5697832
• 单一同位素质量: 493.23768474
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCc2ccc(F)cc2)CC1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCOC(C1)(C)C)NCc1ccc(cc1)F
• InChI: InChI=1S/C28H32FN3O4/c1-28(2)16-21(12-15-36-28)32-26(34)22-4-3-5-23(24(22)27(32)35)31-13-10-19(11-14-31)25(33)30-17-18-6-8-20(29)9-7-18/h3-9,19,21H,10-17H2,1-2H3,(H,30,33)
• InChIKey: POAXYMSTTNUVFF-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-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(2,2-dimethyloxan-4-yl)-1,3-dioxoisoindol-4-yl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
• 别名: 1-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(4-fluorobenzyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.435458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0403786
• LogD (pH = 7.4): 3.0404983
• Log P: 3.0405
• 摩尔折射率: 136.1024 cm^3
• 极化性: 50.78585 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -7.29
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5