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

• ChemBase编号: 337993
• 分子式: C20H25F3N4O2
• 平均质量: 410.4333096
• 单一同位素质量: 410.19296072
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)NCCN1CCCCC1
• InChI: InChI=1S/C20H25F3N4O2/c21-20(22,23)16-6-4-5-15(13-16)14-19-26-25-18(29-19)8-7-17(28)24-9-12-27-10-2-1-3-11-27/h4-6,13H,1-3,7-12,14H2,(H,24,28)
• InChIKey: PMHDIRSQKAFAFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.104868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79915273
• LogD (pH = 7.4): 0.9615558
• Log P: 2.02361
• 摩尔折射率: 104.3339 cm^3
• 极化性: 38.330753 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -4.75
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8