2-methyl-1-{1-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-4-yl}propan-1-ol

• ChemBase编号: 412265
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)N1CCC(C(C(C)C)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1coc(n1)COc1ccccc1)C(C)C
• InChI: InChI=1S/C20H26N2O4/c1-14(2)19(23)15-8-10-22(11-9-15)20(24)17-12-26-18(21-17)13-25-16-6-4-3-5-7-16/h3-7,12,14-15,19,23H,8-11,13H2,1-2H3
• InChIKey: KHSJJMZLHCJWQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{1-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-4-yl}propan-1-ol
• IUPAC传统名: 2-methyl-1-{1-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-4-yl}propan-1-ol
• 别名: 2-methyl-1-(1-{[2-(phenoxymethyl)-1,3-oxazol-4-yl]carbonyl}-4-piperidinyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 14.708941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3216789
• LogD (pH = 7.4): 2.3216789
• Log P: 2.3216789
• 摩尔折射率: 97.6267 cm^3
• 极化性: 37.744556 Å^3
• 极化表面积: 75.8 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: 1
• Log P: 1.33
• LOG S: -4.18
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5