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

• ChemBase编号: 617711
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: C(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1)C=C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)C=C(C)C
• InChI: InChI=1S/C20H27FN2O2/c1-14(2)11-20(25)23-10-4-5-16(13-23)6-9-19(24)22-18-8-7-17(21)12-15(18)3/h7-8,11-12,16H,4-6,9-10,13H2,1-3H3,(H,22,24)
• InChIKey: PGSVJGSMUDBIOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-[1-(3-methylbut-2-enoyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-[1-(3-methylbut-2-enoyl)piperidin-3-yl]propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-[1-(3-methyl-2-butenoyl)-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): 3.6780114
• LogD (pH = 7.4): 3.6780128
• Log P: 3.6780128
• 摩尔折射率: 99.8784 cm^3
• 极化性: 37.127953 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: 3.49
• LOG S: -6.12
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5