3-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 335458
• 分子式: C21H26F3N5O2
• 平均质量: 437.4586496
• 单一同位素质量: 437.20385976
• SMILES: N1(C(=O)CCCn2ncnc2)CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C21H26F3N5O2/c22-21(23,24)17-6-8-18(9-7-17)27-19(30)10-5-16-3-1-11-28(13-16)20(31)4-2-12-29-15-25-14-26-29/h6-9,14-16H,1-5,10-13H2,(H,27,30)
• InChIKey: ZKQQQXJXKAKDSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-{1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinyl}-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.151674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4547925
• LogD (pH = 7.4): 2.4550347
• Log P: 2.4550378
• 摩尔折射率: 123.0221 cm^3
• 极化性: 40.76447 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -5.71
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8