1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-(2-methylphenyl)piperidine

• ChemBase编号: 759002
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)CCC2)c(C2CC2)ocn1
• Canonical SMILES: Cc1ccccc1C1CCCN(C1)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C19H22N2O2/c1-13-5-2-3-7-16(13)15-6-4-10-21(11-15)19(22)17-18(14-8-9-14)23-12-20-17/h2-3,5,7,12,14-15H,4,6,8-11H2,1H3
• InChIKey: ORRKUKKHNSHJOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-(2-methylphenyl)piperidine
• IUPAC传统名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-(2-methylphenyl)piperidine
• 别名: 1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-3-(2-methylphenyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0848749
• LogD (pH = 7.4): 3.0848749
• Log P: 3.0848749
• 摩尔折射率: 89.3601 cm^3
• 极化性: 33.70455 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.52
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3