3-{1-[3-(pyridin-4-yl)propanoyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 437601
• 分子式: C23H26F3N3O2
• 平均质量: 433.4666496
• 单一同位素质量: 433.19771175
• SMILES: N1(C(=O)CCc2ccncc2)CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C23H26F3N3O2/c24-23(25,26)19-5-7-20(8-6-19)28-21(30)9-3-18-2-1-15-29(16-18)22(31)10-4-17-11-13-27-14-12-17/h5-8,11-14,18H,1-4,9-10,15-16H2,(H,28,30)
• InChIKey: BMWHZRNWBAUUIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.151674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.458119
• LogD (pH = 7.4): 3.5729437
• Log P: 3.5746849
• 摩尔折射率: 113.1573 cm^3
• 极化性: 41.984966 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -6.32
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7