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

• ChemBase编号: 437265
• 分子式: C19H23F3N4O2
• 平均质量: 396.4067296
• 单一同位素质量: 396.17731066
• SMILES: n1c(noc1CN1CCC(CC1)CCNC(=O)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N4O2/c1-13(27)23-9-6-14-7-10-26(11-8-14)12-17-24-18(25-28-17)15-2-4-16(5-3-15)19(20,21)22/h2-5,14H,6-12H2,1H3,(H,23,27)
• InChIKey: MRJYBLIREATLFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.506036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8958974
• LogD (pH = 7.4): 2.5839555
• Log P: 3.0128736
• 摩尔折射率: 110.2502 cm^3
• 极化性: 37.22276 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: 2.26
• LOG S: -4.01
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6