N-(2-fluorophenyl)-3-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 748562
• 分子式: C24H31FN2O2
• 平均质量: 398.5135432
• 单一同位素质量: 398.23695646
• SMILES: c1(c(CN2CC(CCC(=O)Nc3c(F)cccc3)CCC2)ccc(c1C)OC)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCCC(C1)CCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C24H31FN2O2/c1-17-18(2)23(29-3)12-11-20(17)16-27-14-6-7-19(15-27)10-13-24(28)26-22-9-5-4-8-21(22)25/h4-5,8-9,11-12,19H,6-7,10,13-16H2,1-3H3,(H,26,28)
• InChIKey: QGFJKMOQTLKISF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-3-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(2-fluorophenyl)-3-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl}propanamide
• 别名: N-(2-fluorophenyl)-3-[1-(4-methoxy-2,3-dimethylbenzyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.974979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9015335
• LogD (pH = 7.4): 3.450773
• Log P: 5.1450524
• 摩尔折射率: 117.121 cm^3
• 极化性: 44.184566 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.77
• LOG S: -5.39
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6