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

• ChemBase编号: 603664
• 分子式: C21H27F3N4O2
• 平均质量: 424.4598896
• 单一同位素质量: 424.20861078
• SMILES: c1(CC(=O)N(CC2CN(CCc3cc(C(F)(F)F)ccc3)CCC2)C)nonc1C
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C)Cc1nonc1C
• InChI: InChI=1S/C21H27F3N4O2/c1-15-19(26-30-25-15)12-20(29)27(2)13-17-6-4-9-28(14-17)10-8-16-5-3-7-18(11-16)21(22,23)24/h3,5,7,11,17H,4,6,8-10,12-14H2,1-2H3
• InChIKey: JLEHXDYLJZJCPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4395334
• LogD (pH = 7.4): 1.1383723
• Log P: 2.7774158
• 摩尔折射率: 109.0829 cm^3
• 极化性: 40.086353 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.79
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7