3-{1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 555261
• 分子式: C19H24F3N5O
• 平均质量: 395.4219696
• 单一同位素质量: 395.19329507
• SMILES: n1c([nH]nc1C)CN1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C19H24F3N5O/c1-13-23-17(26-25-13)12-27-10-2-3-14(11-27)4-9-18(28)24-16-7-5-15(6-8-16)19(20,21)22/h5-8,14H,2-4,9-12H2,1H3,(H,24,28)(H,23,25,26)
• InChIKey: BMMYMJYNMGMCMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-{1-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-{1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.540519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0794213
• LogD (pH = 7.4): 3.2401054
• Log P: 3.2270195
• 摩尔折射率: 103.1456 cm^3
• 极化性: 37.262753 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 3.2
• LOG S: -4.82
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7