N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,2-dimethyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase编号: 523104
• 分子式: C23H24FN3O3
• 平均质量: 409.4533632
• 单一同位素质量: 409.18016986
• SMILES: N1(C(=O)c2c(C1=O)ccc(C(=O)N(C1CN(Cc3c(F)cccc3)CCC1)C)c2)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)C(=O)N(C2=O)C)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C23H24FN3O3/c1-25(17-7-5-11-27(14-17)13-16-6-3-4-8-20(16)24)21(28)15-9-10-18-19(12-15)23(30)26(2)22(18)29/h3-4,6,8-10,12,17H,5,7,11,13-14H2,1-2H3
• InChIKey: ORJQMWHTQMYOEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,2-dimethyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,2-dimethyl-1,3-dioxoisoindole-5-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N,2-dimethyl-1,3-dioxo-5-isoindolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8232719
• LogD (pH = 7.4): 2.3370123
• Log P: 2.5664756
• 摩尔折射率: 113.1426 cm^3
• 极化性: 41.77472 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.46
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4