3-benzoyl-1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

• ChemBase编号: 616565
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(nc(on1)CN1CC(C(=O)c2ccccc2)CCC1)c1sccc1
• Canonical SMILES: O=C(c1ccccc1)C1CCCN(C1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C19H19N3O2S/c23-18(14-6-2-1-3-7-14)15-8-4-10-22(12-15)13-17-20-19(21-24-17)16-9-5-11-25-16/h1-3,5-7,9,11,15H,4,8,10,12-13H2
• InChIKey: VPOMALITQQKKSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzoyl-1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 3-benzoyl-1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: phenyl(1-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.492819
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5801535
• LogD (pH = 7.4): 3.6569579
• Log P: 3.7223704
• 摩尔折射率: 108.8898 cm^3
• 极化性: 37.72713 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.07
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5