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

• ChemBase编号: 472291
• 分子式: C29H28FN3O3
• 平均质量: 485.5493232
• 单一同位素质量: 485.21146999
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2ccccc2)C)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C29H28FN3O3/c1-31(18-20-7-3-2-4-8-20)27(34)22-13-15-32(16-14-22)25-12-6-11-24-26(25)29(36)33(28(24)35)19-21-9-5-10-23(30)17-21/h2-12,17,22H,13-16,18-19H2,1H3
• InChIKey: KREKOLKHSBOJAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-{2-[(3-fluorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-benzyl-1-{2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl}-N-methylpiperidine-4-carboxamide
• 别名: N-benzyl-1-[2-(3-fluorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.33019
• LogD (pH = 7.4): 4.33031
• Log P: 4.3303113
• 摩尔折射率: 138.0792 cm^3
• 极化性: 51.166763 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 4.73
• LOG S: -7.15
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6