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

• ChemBase编号: 747599
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: COc1cc(ccc1OC)c1oc(c(n1)CN1CCCC(C1)COc1ccccc1C)C
• InChI: InChI=1S/C26H32N2O4/c1-18-8-5-6-10-23(18)31-17-20-9-7-13-28(15-20)16-22-19(2)32-26(27-22)21-11-12-24(29-3)25(14-21)30-4/h5-6,8,10-12,14,20H,7,9,13,15-17H2,1-4H3
• InChIKey: FRHAMDNACPJCKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1791215
• LogD (pH = 7.4): 3.9226542
• Log P: 4.514785
• 摩尔折射率: 135.7102 cm^3
• 极化性: 49.108265 Å^3
• 极化表面积: 56.96 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: 6
• 质子供体: 0
• Log P: 4.75
• LOG S: -5.03
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6