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

• ChemBase编号: 558329
• 分子式: C19H23F3N4O2
• 平均质量: 396.4067296
• 单一同位素质量: 396.17731066
• SMILES: c1(nc(no1)CN1CC(CCc2cc(C(F)(F)F)ccc2)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N4O2/c1-23-17(27)18-24-16(25-28-18)12-26-9-3-5-14(11-26)8-7-13-4-2-6-15(10-13)19(20,21)22/h2,4,6,10,14H,3,5,7-9,11-12H2,1H3,(H,23,27)
• InChIKey: FTUWZDKNGDOWDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.611405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8789897
• LogD (pH = 7.4): 3.6293406
• Log P: 3.6558108
• 摩尔折射率: 100.0641 cm^3
• 极化性: 36.331577 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: 3.5
• LOG S: -5.08
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7