1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-phenylpiperidin-4-ol

• ChemBase编号: 537457
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(C(=O)N2CCC(CC2)(c2ccccc2)O)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCC(CC1)(O)c1ccccc1)C
• InChI: InChI=1S/C18H22N2O3/c1-3-15-19-13(2)16(23-15)17(21)20-11-9-18(22,10-12-20)14-7-5-4-6-8-14/h4-8,22H,3,9-12H2,1-2H3
• InChIKey: AMZLHPPARULBRB-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-phenylpiperidin-4-ol
• IUPAC传统名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-phenylpiperidin-4-ol
• 别名: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-4-phenylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.99743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0544022
• LogD (pH = 7.4): 1.0544028
• Log P: 1.054403
• 摩尔折射率: 87.4023 cm^3
• 极化性: 33.221745 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.1
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3