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

• ChemBase编号: 601231
• 分子式: C23H24F3N5O2
• 平均质量: 459.4641696
• 单一同位素质量: 459.18820969
• SMILES: c1(nonc1C)CNC1CCN(c2cc(NC(=O)c3cc(C(F)(F)F)ccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1cccc(c1)N1CCC(CC1)NCc1nonc1C
• InChI: InChI=1S/C23H24F3N5O2/c1-15-21(30-33-29-15)14-27-18-8-10-31(11-9-18)20-7-3-6-19(13-20)28-22(32)16-4-2-5-17(12-16)23(24,25)26/h2-7,12-13,18,27H,8-11,14H2,1H3,(H,28,32)
• InChIKey: OCJFXDYSZYWHMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.15379
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.91930884
• LogD (pH = 7.4): 2.6405597
• Log P: 3.2209415
• 摩尔折射率: 121.2027 cm^3
• 极化性: 43.472702 Å^3
• 极化表面积: 83.29 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: 2
• Log P: 3.67
• LOG S: -5.98
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 6