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

• ChemBase编号: 732512
• 分子式: C20H25F3N4O2
• 平均质量: 410.4333096
• 单一同位素质量: 410.19296072
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H25F3N4O2/c1-14(28)24-9-8-17-7-2-3-10-27(17)13-19-25-18(26-29-19)12-15-5-4-6-16(11-15)20(21,22)23/h4-6,11,17H,2-3,7-10,12-13H2,1H3,(H,24,28)
• InChIKey: CAKGVKYJXZPHAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.215411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4817706
• LogD (pH = 7.4): 2.9169724
• Log P: 3.0958805
• 摩尔折射率: 103.935 cm^3
• 极化性: 38.330395 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 2.69
• LOG S: -3.8
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7