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

• ChemBase编号: 415246
• 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)cccc2N1CC(C(=O)NC2CC(OCC2)(C)C)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C28H32FN3O4/c1-28(2)15-21(11-13-36-28)30-25(33)19-7-5-12-31(17-19)23-10-4-9-22-24(23)27(35)32(26(22)34)16-18-6-3-8-20(29)14-18/h3-4,6,8-10,14,19,21H,5,7,11-13,15-17H2,1-2H3,(H,30,33)
• InChIKey: PTFHTLVHWSACFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.203225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1963687
• LogD (pH = 7.4): 3.1964068
• Log P: 3.1964073
• 摩尔折射率: 135.9484 cm^3
• 极化性: 50.785675 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: 4.24
• LOG S: -6.95
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5