3-(3-methoxyphenoxymethyl)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidine

• ChemBase编号: 842181
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(C(=O)N2CC(COc3cc(OC)ccc3)CCC2)cc(no1)CC(C)C
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C21H28N2O4/c1-15(2)10-17-11-20(27-22-17)21(24)23-9-5-6-16(13-23)14-26-19-8-4-7-18(12-19)25-3/h4,7-8,11-12,15-16H,5-6,9-10,13-14H2,1-3H3
• InChIKey: MKRHNUPUIPAQKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenoxymethyl)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidine
• IUPAC传统名: 3-(3-methoxyphenoxymethyl)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidine
• 别名: 1-[(3-isobutyl-5-isoxazolyl)carbonyl]-3-[(3-methoxyphenoxy)methyl]piperidine

理论计算性质

Provided by Chembridge

• Log P: 2.29
• LOG S: -3.87
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 103.7839 cm^3
• 极化性: 39.5661 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1159751
• LogD (pH = 7.4): 3.1159759
• Log P: 3.1159759