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

• ChemBase编号: 765224
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CC(c2ccccc2)CCC1
• Canonical SMILES: COc1cc(ccc1OC)c1oc(c(n1)CN1CCCC(C1)c1ccccc1)C
• InChI: InChI=1S/C24H28N2O3/c1-17-21(16-26-13-7-10-20(15-26)18-8-5-4-6-9-18)25-24(29-17)19-11-12-22(27-2)23(14-19)28-3/h4-6,8-9,11-12,14,20H,7,10,13,15-16H2,1-3H3
• InChIKey: KBUOETHZDPGIJY-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-phenylpiperidine
• IUPAC传统名: 1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-phenylpiperidine
• 别名: 1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-phenylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2338102
• LogD (pH = 7.4): 2.962368
• Log P: 4.196138
• 摩尔折射率: 124.6742 cm^3
• 极化性: 44.753265 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.66
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4