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

• ChemBase编号: 631710
• 分子式: C24H24FN3O3
• 平均质量: 421.4640632
• 单一同位素质量: 421.18016986
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCC=C)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: C=CCNC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F
• InChI: InChI=1S/C24H24FN3O3/c1-2-11-26-22(29)17-7-5-12-27(15-17)20-10-4-9-19-21(20)24(31)28(23(19)30)14-16-6-3-8-18(25)13-16/h2-4,6,8-10,13,17H,1,5,7,11-12,14-15H2,(H,26,29)
• InChIKey: ZFVBGPJUROOSBT-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-(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl}-N-(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: N-allyl-1-[2-(3-fluorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.098778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.269281
• LogD (pH = 7.4): 3.2693188
• Log P: 3.2693193
• 摩尔折射率: 117.5786 cm^3
• 极化性: 43.20034 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 4.34
• LOG S: -5.93
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6