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

• ChemBase编号: 832960
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c1(nnc(o1)C)c1c(c2ccc(C(N3CCCCC3)C)cc2)cccc1
• Canonical SMILES: Cc1nnc(o1)c1ccccc1c1ccc(cc1)C(N1CCCCC1)C
• InChI: InChI=1S/C22H25N3O/c1-16(25-14-6-3-7-15-25)18-10-12-19(13-11-18)20-8-4-5-9-21(20)22-24-23-17(2)26-22/h4-5,8-13,16H,3,6-7,14-15H2,1-2H3
• InChIKey: WTDXJBOKYCULOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5283088
• LogD (pH = 7.4): 1.6379108
• Log P: 3.9580839
• 摩尔折射率: 116.7656 cm^3
• 极化性: 42.195576 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.66
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4