3-methyl-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-3-phenylpiperidine

• ChemBase编号: 405669
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(C(=O)N2CC(c3ccccc3)(CCC2)C)noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCCC(C1)(C)c1ccccc1)C
• InChI: InChI=1S/C20H26N2O2/c1-15(2)12-17-13-18(21-24-17)19(23)22-11-7-10-20(3,14-22)16-8-5-4-6-9-16/h4-6,8-9,13,15H,7,10-12,14H2,1-3H3
• InChIKey: WWUNOGQSKJWKIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-3-phenylpiperidine
• IUPAC传统名: 3-methyl-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-3-phenylpiperidine
• 别名: 1-[(5-isobutylisoxazol-3-yl)carbonyl]-3-methyl-3-phenylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2024493
• LogD (pH = 7.4): 4.2024493
• Log P: 4.2024493
• 摩尔折射率: 95.9298 cm^3
• 极化性: 36.3527 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -5.84
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4