methyl 4-{[2-(2-acetamidoethyl)piperidin-1-yl]methyl}-5-methyl-1,2-oxazole-3-carboxylate

• ChemBase编号: 566929
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: c1(c(noc1C)C(=O)OC)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: COC(=O)c1noc(c1CN1CCCCC1CCNC(=O)C)C
• InChI: InChI=1S/C16H25N3O4/c1-11-14(15(18-23-11)16(21)22-3)10-19-9-5-4-6-13(19)7-8-17-12(2)20/h13H,4-10H2,1-3H3,(H,17,20)
• InChIKey: MUQITQYSDIVESK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2-(2-acetamidoethyl)piperidin-1-yl]methyl}-5-methyl-1,2-oxazole-3-carboxylate
• IUPAC传统名: methyl 4-{[2-(2-acetamidoethyl)piperidin-1-yl]methyl}-5-methyl-1,2-oxazole-3-carboxylate
• 别名: methyl 4-({2-[2-(acetylamino)ethyl]-1-piperidinyl}methyl)-5-methyl-3-isoxazolecarboxylate

理论计算性质

JChem

• Acid pKa: 15.065498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.99306035
• LogD (pH = 7.4): 0.5801748
• Log P: 0.66003233
• 摩尔折射率: 86.9169 cm^3
• 极化性: 32.98999 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.9
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7