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

• ChemBase编号: 669031
• 分子式: C19H23F3N4O2
• 平均质量: 396.4067296
• 单一同位素质量: 396.17731066
• SMILES: n1c(onc1C)CN1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)Cc1onc(n1)C
• InChI: InChI=1S/C19H23F3N4O2/c1-13-23-18(28-25-13)12-26-10-2-3-14(11-26)4-9-17(27)24-16-7-5-15(6-8-16)19(20,21)22/h5-8,14H,2-4,9-12H2,1H3,(H,24,27)
• InChIKey: ZDZKWNQDPLAPPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-{1-[(3-methyl-1,2,4-oxadiazol-5-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): 1.9169385
• LogD (pH = 7.4): 3.3417606
• Log P: 3.5152025
• 摩尔折射率: 100.9002 cm^3
• 极化性: 36.50506 Å^3
• 极化表面积: 71.26 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: 3.45
• LOG S: -5.04
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7