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

• ChemBase编号: 394178
• 分子式: C26H30FN3O3
• 平均质量: 451.5331032
• 单一同位素质量: 451.22712006
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCCC)C)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F)C
• InChI: InChI=1S/C26H30FN3O3/c1-3-4-13-28(2)24(31)19-9-7-14-29(17-19)22-12-6-11-21-23(22)26(33)30(25(21)32)16-18-8-5-10-20(27)15-18/h5-6,8,10-12,15,19H,3-4,7,9,13-14,16-17H2,1-2H3
• InChIKey: BTCQBTJHYBEXLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.085606
• LogD (pH = 7.4): 4.0856442
• Log P: 4.0856447
• 摩尔折射率: 127.1862 cm^3
• 极化性: 47.116573 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.54
• LOG S: -5.71
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5