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

• ChemBase编号: 835583
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)CCCOC)c1c(cc(cc1)OC)OC
• Canonical SMILES: COCCCC1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1OC)OC
• InChI: InChI=1S/C22H32N2O4/c1-16-20(15-24-11-9-17(10-12-24)6-5-13-25-2)23-22(28-16)19-8-7-18(26-3)14-21(19)27-4/h7-8,14,17H,5-6,9-13,15H2,1-4H3
• InChIKey: VDIPAHCYLDCFSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.56946
• LogD (pH = 7.4): 2.3379855
• Log P: 3.0799654
• 摩尔折射率: 120.5381 cm^3
• 极化性: 43.287224 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.34
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6