N-methyl-3-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 641973
• 分子式: C19H23F3N4O2
• 平均质量: 396.4067296
• 单一同位素质量: 396.17731066
• SMILES: c1(nc(no1)CN1CC(CCc2c(C(F)(F)F)cccc2)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H23F3N4O2/c1-23-17(27)18-24-16(25-28-18)12-26-10-4-5-13(11-26)8-9-14-6-2-3-7-15(14)19(20,21)22/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,23,27)
• InChIKey: HPTHTACIJOSPHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: N-methyl-3-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• 别名: N-methyl-3-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)methyl]-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• 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
• Acid pKa: 11.611405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.916616
• LogD (pH = 7.4): 3.6319075
• Log P: 3.6558108
• 摩尔折射率: 100.0641 cm^3
• 极化性: 36.33235 Å^3

Provided by Chembridge

• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.08