N-(5-fluoro-2-methylphenyl)-2-{2-[1-(propan-2-yl)piperidin-4-yl]acetamido}propanamide

• ChemBase编号: 676025
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: C(=O)(Nc1cc(ccc1C)F)C(NC(=O)CC1CCN(CC1)C(C)C)C
• Canonical SMILES: CC(C(=O)Nc1cc(F)ccc1C)NC(=O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H30FN3O2/c1-13(2)24-9-7-16(8-10-24)11-19(25)22-15(4)20(26)23-18-12-17(21)6-5-14(18)3/h5-6,12-13,15-16H,7-11H2,1-4H3,(H,22,25)(H,23,26)
• InChIKey: WIBOIWCDABBGDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoro-2-methylphenyl)-2-{2-[1-(propan-2-yl)piperidin-4-yl]acetamido}propanamide
• IUPAC传统名: N-(5-fluoro-2-methylphenyl)-2-[2-(1-isopropylpiperidin-4-yl)acetamido]propanamide
• 别名: N-(5-fluoro-2-methylphenyl)-2-{[(1-isopropylpiperidin-4-yl)acetyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 12.3000765
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5555178
• LogD (pH = 7.4): 0.85461444
• Log P: 2.7791708
• 摩尔折射率: 102.9448 cm^3
• 极化性: 38.901047 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.8
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6