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

• ChemBase编号: 617947
• 分子式: C23H28FN3O2
• 平均质量: 397.4857232
• 单一同位素质量: 397.21655537
• SMILES: N1(C(=O)CCc2ncccc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C23H28FN3O2/c1-17-15-19(24)8-10-21(17)26-22(28)11-7-18-5-4-14-27(16-18)23(29)12-9-20-6-2-3-13-25-20/h2-3,6,8,10,13,15,18H,4-5,7,9,11-12,14,16H2,1H3,(H,26,28)
• InChIKey: TWMFNKHRDVUSNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.180716
• LogD (pH = 7.4): 3.2262604
• Log P: 3.2268755
• 摩尔折射率: 112.0174 cm^3
• 极化性: 42.381966 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -5.87
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7