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

• ChemBase编号: 648871
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1c(noc1C)C1CN(Cc2cc(c(cc2)OC)COCC)CCC1
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCCC(C1)c1noc(n1)C
• InChI: InChI=1S/C19H27N3O3/c1-4-24-13-17-10-15(7-8-18(17)23-3)11-22-9-5-6-16(12-22)19-20-14(2)25-21-19/h7-8,10,16H,4-6,9,11-13H2,1-3H3
• InChIKey: JYGUZSSAXVQXFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4081712
• LogD (pH = 7.4): 2.1646264
• Log P: 2.775353
• 摩尔折射率: 98.703 cm^3
• 极化性: 37.292744 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.49
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7