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

• ChemBase编号: 368694
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(nc(no1)C)C1N(Cc2cc(c(cc2)OCC)CC=C)CCCC1
• Canonical SMILES: C=CCc1cc(ccc1OCC)CN1CCCCC1c1onc(n1)C
• InChI: InChI=1S/C20H27N3O2/c1-4-8-17-13-16(10-11-19(17)24-5-2)14-23-12-7-6-9-18(23)20-21-15(3)22-25-20/h4,10-11,13,18H,1,5-9,12,14H2,2-3H3
• InChIKey: LWLVSSNIGSPNSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC传统名: 1-{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 1-(3-allyl-4-ethoxybenzyl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9784904
• LogD (pH = 7.4): 4.2301345
• Log P: 4.3357687
• 摩尔折射率: 101.1672 cm^3
• 极化性: 38.272846 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.16
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7