methyl 2-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 422599
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: c1(nc(oc1)CN1C(CN2CCOCC2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C16H25N3O4/c1-21-16(20)14-12-23-15(17-14)11-19-5-3-2-4-13(19)10-18-6-8-22-9-7-18/h12-13H,2-11H2,1H3
• InChIKey: TVURLMBHEHDEQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• 别名: methyl 2-{[2-(4-morpholinylmethyl)-1-piperidinyl]methyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8984539
• LogD (pH = 7.4): 0.7134784
• Log P: 0.829305
• 摩尔折射率: 85.1962 cm^3
• 极化性: 33.329445 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.55
• LOG S: -1.02
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6