1-{1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase编号: 418760
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1noc(c1)COc1ccc(c(c1)C)C)Cc1ccccc1
• InChI: InChI=1S/C26H30N2O4/c1-18-8-9-22(14-19(18)2)31-17-23-16-24(27-32-23)26(30)28-12-10-21(11-13-28)25(29)15-20-6-4-3-5-7-20/h3-9,14,16,21,25,29H,10-13,15,17H2,1-2H3
• InChIKey: MVMMWKJLAZKVNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-2-phenylethanol
• 别名: 1-[1-({5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-piperidinyl]-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3868413
• LogD (pH = 7.4): 4.3868413
• Log P: 4.3868413
• 摩尔折射率: 124.6156 cm^3
• 极化性: 47.09087 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -6.49
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7