1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-ethylpiperidine

• ChemBase编号: 519485
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(nc(on1)CN1C(CC)CCCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCC1CCCCN1Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H27N3O/c1-2-20-15-9-10-16-26(20)17-21-24-23(25-27-21)22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,20,22H,2,9-10,15-17H2,1H3
• InChIKey: QTFSIXPHZOCLMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-ethylpiperidine
• IUPAC传统名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-ethylpiperidine
• 别名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-ethylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5848825
• LogD (pH = 7.4): 5.2354436
• Log P: 5.602946
• 摩尔折射率: 109.6444 cm^3
• 极化性: 41.923035 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.84
• LOG S: -4.33
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5