3-(1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidin-3-yl)-N-(2-fluorophenyl)propanamide

• ChemBase编号: 703986
• 分子式: C24H31FN2O3
• 平均质量: 414.5129432
• 单一同位素质量: 414.23187108
• SMILES: N1(Cc2cc(c(cc2)OCC)CO)CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)CCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C24H31FN2O3/c1-2-30-23-11-9-19(14-20(23)17-28)16-27-13-5-6-18(15-27)10-12-24(29)26-22-8-4-3-7-21(22)25/h3-4,7-9,11,14,18,28H,2,5-6,10,12-13,15-17H2,1H3,(H,26,29)
• InChIKey: TXOKYCADAWGOHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidin-3-yl)-N-(2-fluorophenyl)propanamide
• IUPAC传统名: 3-(1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidin-3-yl)-N-(2-fluorophenyl)propanamide
• 别名: 3-{1-[4-ethoxy-3-(hydroxymethyl)benzyl]-3-piperidinyl}-N-(2-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.973701
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8000912
• LogD (pH = 7.4): 2.5440292
• Log P: 3.7076678
• 摩尔折射率: 118.6031 cm^3
• 极化性: 44.955833 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.93
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7