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

• ChemBase编号: 334317
• 分子式: C27H26FN3O3S
• 平均质量: 491.5770432
• 单一同位素质量: 491.16789093
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2sccc2)C)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C27H26FN3O3S/c1-29(17-21-7-4-14-35-21)25(32)19-10-12-30(13-11-19)23-9-3-8-22-24(23)27(34)31(26(22)33)16-18-5-2-6-20(28)15-18/h2-9,14-15,19H,10-13,16-17H2,1H3
• InChIKey: MTHWZOMGDXKBMW-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-(thiophen-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl}-N-methyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[2-(3-fluorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-(2-thienylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2430716
• LogD (pH = 7.4): 4.2431912
• Log P: 4.2431927
• 摩尔折射率: 134.9691 cm^3
• 极化性: 49.861355 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: 4.38
• LOG S: -6.67
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6