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

• ChemBase编号: 669397
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: c1(nc(on1)CN1C(c2cc(OC)ccc2)CCCC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1cccc(c1)C1CCCCN1Cc1onc(n1)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C24H29N3O5/c1-28-17-9-7-8-16(14-17)19-10-5-6-13-27(19)15-21-25-24(26-32-21)18-11-12-20(29-2)23(31-4)22(18)30-3/h7-9,11-12,14,19H,5-6,10,13,15H2,1-4H3
• InChIKey: LTYVTWHDBJYBDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.3782668
• LogD (pH = 7.4): 3.8468785
• Log P: 4.0448704
• 摩尔折射率: 132.2325 cm^3
• 极化性: 47.23474 Å^3
• 极化表面积: 79.08 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: 8
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.05
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 4