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

• ChemBase编号: 563178
• 分子式: C24H31FN2O2
• 平均质量: 398.5135432
• 单一同位素质量: 398.23695646
• SMILES: N1(Cc2c(OCC)cccc2)CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C24H31FN2O2/c1-2-29-23-6-4-3-5-21(23)18-27-15-13-19(14-16-27)9-12-24(28)26-17-20-7-10-22(25)11-8-20/h3-8,10-11,19H,2,9,12-18H2,1H3,(H,26,28)
• InChIKey: KTVWWAPCFKYYJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide
• 别名: 3-[1-(2-ethoxybenzyl)-4-piperidinyl]-N-(4-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.903564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0682241
• LogD (pH = 7.4): 2.7690856
• Log P: 4.1039686
• 摩尔折射率: 114.9184 cm^3
• 极化性: 44.345985 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.54
• LOG S: -4.99
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7