[1-(5-methyl-1,2-oxazole-3-carbonyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol

• ChemBase编号: 500796
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(noc(c1)C)C(=O)N1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C19H24N2O4/c1-15-13-17(20-25-15)18(23)21-10-7-19(14-22,8-11-21)9-12-24-16-5-3-2-4-6-16/h2-6,13,22H,7-12,14H2,1H3
• InChIKey: CRQVEBOSOKBQOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-methyl-1,2-oxazole-3-carbonyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(5-methyl-1,2-oxazole-3-carbonyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol
• 别名: [1-[(5-methyl-3-isoxazolyl)carbonyl]-4-(2-phenoxyethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7198981
• LogD (pH = 7.4): 1.7198981
• Log P: 1.7198981
• 摩尔折射率: 94.8795 cm^3
• 极化性: 35.8427 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: 0.98
• LOG S: -3.88
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6