3-(4-fluorophenoxymethyl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)piperidine-1-carboxamide

• ChemBase编号: 579484
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: C(=O)(N1CC(COc2ccc(F)cc2)CCC1)Nc1cc2c(C(=O)CC2)cc1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C22H23FN2O3/c23-17-4-7-19(8-5-17)28-14-15-2-1-11-25(13-15)22(27)24-18-6-9-20-16(12-18)3-10-21(20)26/h4-9,12,15H,1-3,10-11,13-14H2,(H,24,27)
• InChIKey: GVFTYYHQZDMDDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenoxymethyl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-(4-fluorophenoxymethyl)-N-(1-oxo-2,3-dihydroinden-5-yl)piperidine-1-carboxamide
• 别名: 3-[(4-fluorophenoxy)methyl]-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.819571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4851437
• LogD (pH = 7.4): 3.485142
• Log P: 3.4851437
• 摩尔折射率: 105.9786 cm^3
• 极化性: 39.61376 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4