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

• ChemBase编号: 483138
• 分子式: C24H31FN2O2
• 平均质量: 398.5135432
• 单一同位素质量: 398.23695646
• SMILES: N1(Cc2ccc(cc2)OCC)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCCC(C1)CCC(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C24H31FN2O2/c1-3-29-22-10-6-20(7-11-22)17-27-14-4-5-19(16-27)8-13-24(28)26-23-12-9-21(25)15-18(23)2/h6-7,9-12,15,19H,3-5,8,13-14,16-17H2,1-2H3,(H,26,28)
• InChIKey: KISUAUUVANHVEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.628552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9335718
• LogD (pH = 7.4): 3.6256297
• Log P: 4.988439
• 摩尔折射率: 116.8284 cm^3
• 极化性: 44.260406 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.85
• LOG S: -5.64
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6