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

• ChemBase编号: 658476
• 分子式: C19H24F3N5O
• 平均质量: 395.4219696
• 单一同位素质量: 395.19329507
• SMILES: c1(n(cnn1)C)CN1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)Cc1nncn1C
• InChI: InChI=1S/C19H24F3N5O/c1-26-13-23-25-17(26)12-27-10-2-3-14(11-27)4-9-18(28)24-16-7-5-15(6-8-16)19(20,21)22/h5-8,13-14H,2-4,9-12H2,1H3,(H,24,28)
• InChIKey: IUYLQSLTDBUMBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-{1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-{1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}-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): 0.7381532
• LogD (pH = 7.4): 2.0888493
• Log P: 2.2289484
• 摩尔折射率: 103.7274 cm^3
• 极化性: 37.27006 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.71
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7