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

• ChemBase编号: 381464
• 分子式: C27H27FN4O4
• 平均质量: 490.5260832
• 单一同位素质量: 490.20163358
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(C(c2nocc2)C)C)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C27H27FN4O4/c1-17(22-11-13-36-29-22)30(2)25(33)19-7-5-12-31(16-19)23-10-4-9-21-24(23)27(35)32(26(21)34)15-18-6-3-8-20(28)14-18/h3-4,6,8-11,13-14,17,19H,5,7,12,15-16H2,1-2H3
• InChIKey: QEFODLRYBICPJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5009615
• LogD (pH = 7.4): 3.5009997
• Log P: 3.5010004
• 摩尔折射率: 133.3389 cm^3
• 极化性: 49.063847 Å^3
• 极化表面积: 86.96 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: 5
• 质子供体: 0
• Log P: 3.97
• LOG S: -5.26
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 6