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

• ChemBase编号: 476973
• 分子式: C28H32FN3O3
• 平均质量: 477.5703832
• 单一同位素质量: 477.24277012
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(C2CCCCC2)C)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C28H32FN3O3/c1-30(22-11-3-2-4-12-22)26(33)20-9-7-15-31(18-20)24-14-6-13-23-25(24)28(35)32(27(23)34)17-19-8-5-10-21(29)16-19/h5-6,8,10,13-14,16,20,22H,2-4,7,9,11-12,15,17-18H2,1H3
• InChIKey: XOEHZGXHCMBZCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-{2-[(3-fluorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-1-{2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl}-N-methylpiperidine-3-carboxamide
• 别名: N-cyclohexyl-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): 4.5609765
• LogD (pH = 7.4): 4.5610156
• Log P: 4.561016
• 摩尔折射率: 134.3268 cm^3
• 极化性: 50.06808 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.99
• LOG S: -6.2
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5