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

• ChemBase编号: 477459
• 分子式: C24H26FN3O4
• 平均质量: 439.4793432
• 单一同位素质量: 439.19073455
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCC(O)C)CC1)Cc1cc(F)ccc1
• Canonical SMILES: CC(CNC(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F)O
• InChI: InChI=1S/C24H26FN3O4/c1-15(29)13-26-22(30)17-8-10-27(11-9-17)20-7-3-6-19-21(20)24(32)28(23(19)31)14-16-4-2-5-18(25)12-16/h2-7,12,15,17,29H,8-11,13-14H2,1H3,(H,26,30)
• InChIKey: MICDVPNOZOWYPQ-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-(2-hydroxypropyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl}-N-(2-hydroxypropyl)piperidine-4-carboxamide
• 别名: 1-[2-(3-fluorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(2-hydroxypropyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.854362
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1085143
• LogD (pH = 7.4): 2.1086335
• Log P: 2.1086352
• 摩尔折射率: 119.281 cm^3
• 极化性: 44.101406 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -5.13
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6