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

• ChemBase编号: 329105
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: c1(nc(c(o1)C)CN1CC(COc2cc(ccc2)C)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc(c(o1)C)CN1CCCC(C1)COc1cccc(c1)C
• InChI: InChI=1S/C25H30N2O3/c1-18-8-6-10-21(14-18)29-17-20-9-7-13-27(15-20)16-23-19(2)30-25(26-23)22-11-4-5-12-24(22)28-3/h4-6,8,10-12,14,20H,7,9,13,15-17H2,1-3H3
• InChIKey: MLUXYNVURHJLNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3645484
• LogD (pH = 7.4): 4.102327
• Log P: 4.6724563
• 摩尔折射率: 129.247 cm^3
• 极化性: 46.604122 Å^3
• 极化表面积: 47.73 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: 4.48
• LOG S: -5.35
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6