1-(dimethyl-1,3-oxazole-4-carbonyl)-3-(3-methoxyphenoxymethyl)piperidine

• ChemBase编号: 620281
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(C(=O)N2CC(COc3cc(OC)ccc3)CCC2)nc(oc1C)C
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1nc(oc1C)C
• InChI: InChI=1S/C19H24N2O4/c1-13-18(20-14(2)25-13)19(22)21-9-5-6-15(11-21)12-24-17-8-4-7-16(10-17)23-3/h4,7-8,10,15H,5-6,9,11-12H2,1-3H3
• InChIKey: DAPFUQPGZOGNPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9183033
• LogD (pH = 7.4): 1.9183034
• Log P: 1.9183034
• 摩尔折射率: 94.0242 cm^3
• 极化性: 35.819813 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.4
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5