1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-(3-methoxyphenoxymethyl)piperidine

• ChemBase编号: 580500
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(C(=O)N2CC(COc3cc(OC)ccc3)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCC(C1)COc1cccc(c1)OC)C
• InChI: InChI=1S/C20H26N2O4/c1-4-18-21-14(2)19(26-18)20(23)22-10-6-7-15(12-22)13-25-17-9-5-8-16(11-17)24-3/h5,8-9,11,15H,4,6-7,10,12-13H2,1-3H3
• InChIKey: DQIHWUNGGQOKBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-(3-methoxyphenoxymethyl)piperidine
• IUPAC传统名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-(3-methoxyphenoxymethyl)piperidine
• 别名: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-3-[(3-methoxyphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0847983
• LogD (pH = 7.4): 2.0847988
• Log P: 2.0847988
• 摩尔折射率: 98.3424 cm^3
• 极化性: 37.65406 Å^3
• 极化表面积: 64.8 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: 1.34
• LOG S: -2.96
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6