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

• ChemBase编号: 623751
• 分子式: C20H23F3N4O3
• 平均质量: 424.4168296
• 单一同位素质量: 424.17222528
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCc2cc(C(F)(F)F)ccc2)nonc1C
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C(=O)c1nonc1C
• InChI: InChI=1S/C20H23F3N4O3/c1-13-18(26-30-25-13)19(29)27-9-7-14(8-10-27)5-6-17(28)24-12-15-3-2-4-16(11-15)20(21,22)23/h2-4,11,14H,5-10,12H2,1H3,(H,24,28)
• InChIKey: YHJPTCLLRRFUQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.628851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1026397
• LogD (pH = 7.4): 2.1026397
• Log P: 2.10264
• 摩尔折射率: 104.3831 cm^3
• 极化性: 37.949818 Å^3
• 极化表面积: 88.33 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: 2.72
• LOG S: -5.32
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6