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

• ChemBase编号: 512722
• 分子式: C23H27FN2O2
• 平均质量: 382.4710832
• 单一同位素质量: 382.20565633
• SMILES: N1(C(=O)c2ccc(cc2)C)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H27FN2O2/c1-16-5-8-19(9-6-16)23(28)26-13-3-4-18(15-26)7-12-22(27)25-21-11-10-20(24)14-17(21)2/h5-6,8-11,14,18H,3-4,7,12-13,15H2,1-2H3,(H,25,27)
• InChIKey: NNEZNRIDFQGOJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-[1-(4-methylbenzoyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-[1-(4-methylbenzoyl)piperidin-3-yl]propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-[1-(4-methylbenzoyl)-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): 4.6593194
• LogD (pH = 7.4): 4.6593194
• Log P: 4.6593194
• 摩尔折射率: 110.9869 cm^3
• 极化性: 41.13852 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.54
• LOG S: -6.48
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5