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

• ChemBase编号: 389754
• 分子式: C26H25FN4O4
• 平均质量: 476.4995032
• 单一同位素质量: 476.18598352
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2nocc2)C)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C26H25FN4O4/c1-29(16-20-10-12-35-28-20)24(32)18-6-4-11-30(15-18)22-9-3-8-21-23(22)26(34)31(25(21)33)14-17-5-2-7-19(27)13-17/h2-3,5,7-10,12-13,18H,4,6,11,14-16H2,1H3
• InChIKey: WHOVQMCRYVANIZ-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-(1,2-oxazol-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl}-N-methyl-N-(1,2-oxazol-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1-[2-(3-fluorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(3-isoxazolylmethyl)-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): 2.9321976
• LogD (pH = 7.4): 2.9322355
• Log P: 2.932236
• 摩尔折射率: 128.845 cm^3
• 极化性: 47.233376 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: 3.66
• LOG S: -4.86
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 6