1-(dimethyl-1,2-oxazole-4-carbonyl)-3-(3-methylphenoxymethyl)piperidine

• ChemBase编号: 722339
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(C(=O)N2CC(COc3cc(ccc3)C)CCC2)c(onc1C)C
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C19H24N2O3/c1-13-6-4-8-17(10-13)23-12-16-7-5-9-21(11-16)19(22)18-14(2)20-24-15(18)3/h4,6,8,10,16H,5,7,9,11-12H2,1-3H3
• InChIKey: DVSUHTUBFYLTIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,2-oxazole-4-carbonyl)-3-(3-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-(dimethyl-1,2-oxazole-4-carbonyl)-3-(3-methylphenoxymethyl)piperidine
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-3-[(3-methylphenoxy)methyl]piperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.48

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.634496
• LogD (pH = 7.4): 2.634505
• Log P: 2.6345053
• 摩尔折射率: 93.8576 cm^3
• 极化性: 35.042374 Å^3
• 极化表面积: 55.57 Å^2