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

• ChemBase编号: 429387
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: c1(nc(c(o1)C)CN1CC(COc2cc(ccc2)C)CCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN1CCCC(C1)COc1cccc(c1)C)C
• InChI: InChI=1S/C26H32N2O4/c1-18-8-5-10-21(14-18)31-17-20-9-7-13-28(15-20)16-23-19(2)32-26(27-23)22-11-6-12-24(29-3)25(22)30-4/h5-6,8,10-12,14,20H,7,9,13,15-17H2,1-4H3
• InChIKey: XQUVXWJYLDLEPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2188854
• LogD (pH = 7.4): 3.9540231
• Log P: 4.514785
• 摩尔折射率: 135.7102 cm^3
• 极化性: 49.114365 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: 4.19
• LOG S: -5.08
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6