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

• ChemBase编号: 782164
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(cc2)OC)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCC(CC1)Oc1ccc(cc1)OC)C
• InChI: InChI=1S/C19H24N2O4/c1-4-17-20-13(2)18(25-17)19(22)21-11-9-16(10-12-21)24-15-7-5-14(23-3)6-8-15/h5-8,16H,4,9-12H2,1-3H3
• InChIKey: JYVRDUDKVMZEPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5826408
• LogD (pH = 7.4): 1.5826415
• Log P: 1.5826415
• 摩尔折射率: 93.6232 cm^3
• 极化性: 35.81779 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.71
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5