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

• ChemBase编号: 574455
• 分子式: C25H26FN3O3
• 平均质量: 435.4906432
• 单一同位素质量: 435.19581993
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCC=C)CCC1)CCc1cc(F)ccc1
• Canonical SMILES: C=CCNC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCc1cccc(c1)F
• InChI: InChI=1S/C25H26FN3O3/c1-2-12-27-23(30)18-7-5-13-28(16-18)21-10-4-9-20-22(21)25(32)29(24(20)31)14-11-17-6-3-8-19(26)15-17/h2-4,6,8-10,15,18H,1,5,7,11-14,16H2,(H,27,30)
• InChIKey: CKQVUEWKTYAWHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-fluorophenyl)ethyl]-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-[2-(3-fluorophenyl)ethyl]-1,3-dioxoisoindol-4-yl}-N-(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: N-allyl-1-{2-[2-(3-fluorophenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.098576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5579414
• LogD (pH = 7.4): 3.55798
• Log P: 3.5579805
• 摩尔折射率: 122.3336 cm^3
• 极化性: 45.037582 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 4.67
• LOG S: -6.48
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7