[3-(2-phenylethyl)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-yl]methanol

• ChemBase编号: 408552
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(C(=O)N2CC(CCc3ccccc3)(CO)CCC2)cc(no1)C(C)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1onc(c1)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C21H28N2O3/c1-16(2)18-13-19(26-22-18)20(25)23-12-6-10-21(14-23,15-24)11-9-17-7-4-3-5-8-17/h3-5,7-8,13,16,24H,6,9-12,14-15H2,1-2H3
• InChIKey: GTYSDYRUBHITRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.069884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2661865
• LogD (pH = 7.4): 3.266187
• Log P: 3.266187
• 摩尔折射率: 102.1256 cm^3
• 极化性: 38.74232 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.95
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5