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

• ChemBase编号: 855858
• 分子式: C25H28FN3O3
• 平均质量: 437.5065232
• 单一同位素质量: 437.21146999
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CC)CC)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F)CC
• InChI: InChI=1S/C25H28FN3O3/c1-3-27(4-2)23(30)18-9-7-13-28(16-18)21-12-6-11-20-22(21)25(32)29(24(20)31)15-17-8-5-10-19(26)14-17/h5-6,8,10-12,14,18H,3-4,7,9,13,15-16H2,1-2H3
• InChIKey: BQBJDWAHZWOXRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.475323
• LogD (pH = 7.4): 3.475361
• Log P: 3.4753616
• 摩尔折射率: 122.8098 cm^3
• 极化性: 45.28112 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 5.01
• LOG S: -5.29
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4