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

• ChemBase编号: 500681
• 分子式: C30H30FN3O3
• 平均质量: 499.5759032
• 单一同位素质量: 499.22712006
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CCc2ccccc2)C)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C30H30FN3O3/c1-32(16-13-21-7-3-2-4-8-21)28(35)23-14-17-33(18-15-23)26-12-6-11-25-27(26)30(37)34(29(25)36)20-22-9-5-10-24(31)19-22/h2-12,19,23H,13-18,20H2,1H3
• InChIKey: KDPFJBAFHAKOFS-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-methyl-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl}-N-methyl-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1-[2-(3-fluorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-(2-phenylethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6188517
• LogD (pH = 7.4): 4.618971
• Log P: 4.6189723
• 摩尔折射率: 142.8342 cm^3
• 极化性: 53.007168 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: 5.06
• LOG S: -7.24
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7