N-(4-fluoro-2-methylphenyl)-3-[1-(2-phenylacetyl)piperidin-3-yl]propanamide

• ChemBase编号: 676060
• 分子式: C23H27FN2O2
• 平均质量: 382.4710832
• 单一同位素质量: 382.20565633
• SMILES: N1(C(=O)Cc2ccccc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C23H27FN2O2/c1-17-14-20(24)10-11-21(17)25-22(27)12-9-19-8-5-13-26(16-19)23(28)15-18-6-3-2-4-7-18/h2-4,6-7,10-11,14,19H,5,8-9,12-13,15-16H2,1H3,(H,25,27)
• InChIKey: QHLREDSKRNPTDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1260633
• LogD (pH = 7.4): 4.1260633
• Log P: 4.1260633
• 摩尔折射率: 109.9971 cm^3
• 极化性: 41.429527 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.96
• LOG S: -5.75
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6