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

• ChemBase编号: 659239
• 分子式: C19H22F3N5O2
• 平均质量: 409.4054896
• 单一同位素质量: 409.17255963
• SMILES: C(=O)(N1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1)Cn1ncnc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)Cn1cncn1
• InChI: InChI=1S/C19H22F3N5O2/c20-19(21,22)15-4-6-16(7-5-15)25-17(28)8-3-14-2-1-9-26(10-14)18(29)11-27-13-23-12-24-27/h4-7,12-14H,1-3,8-11H2,(H,25,28)
• InChIKey: WIOMKEYVDZSYFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(1H-1,2,4-triazol-1-yl)acetyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-{1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-[1-(1H-1,2,4-triazol-1-ylacetyl)-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): 1.9291593
• LogD (pH = 7.4): 1.9293613
• Log P: 1.929364
• 摩尔折射率: 113.5677 cm^3
• 极化性: 37.130936 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.96
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6