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

• ChemBase编号: 375185
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n1c(oc(n1)C)c1cc(c2cc(C(=O)N3CCCCC3)ccc2)ccc1
• Canonical SMILES: Cc1nnc(o1)c1cccc(c1)c1cccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H21N3O2/c1-15-22-23-20(26-15)18-9-5-7-16(13-18)17-8-6-10-19(14-17)21(25)24-11-3-2-4-12-24/h5-10,13-14H,2-4,11-12H2,1H3
• InChIKey: IKHAJTCUSZHKAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl}piperidine
• IUPAC传统名: 1-{3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl}piperidine
• 别名: 1-{[3'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-yl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8981042
• LogD (pH = 7.4): 2.8981044
• Log P: 2.8981044
• 摩尔折射率: 112.6759 cm^3
• 极化性: 39.748886 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.05
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3