ethyl 2-(N-methyl-1-{1-[3-(morpholin-4-yl)propyl]-6-oxopiperidin-3-yl}formamido)acetate

• ChemBase编号: 559397
• 分子式: C18H31N3O5
• 平均质量: 369.45584
• 单一同位素质量: 369.22637111
• SMILES: C1(C(=O)N(CC(=O)OCC)C)CN(C(=O)CC1)CCCN1CCOCC1
• Canonical SMILES: CCOC(=O)CN(C(=O)C1CCC(=O)N(C1)CCCN1CCOCC1)C
• InChI: InChI=1S/C18H31N3O5/c1-3-26-17(23)14-19(2)18(24)15-5-6-16(22)21(13-15)8-4-7-20-9-11-25-12-10-20/h15H,3-14H2,1-2H3
• InChIKey: IBKACBUJRDEJGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(N-methyl-1-{1-[3-(morpholin-4-yl)propyl]-6-oxopiperidin-3-yl}formamido)acetate
• IUPAC传统名: ethyl 2-(N-methyl-1-{1-[3-(morpholin-4-yl)propyl]-6-oxopiperidin-3-yl}formamido)acetate
• 别名: ethyl N-methyl-N-({1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinyl}carbonyl)glycinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4656453
• LogD (pH = 7.4): -1.1709534
• Log P: -1.0515139
• 摩尔折射率: 97.0184 cm^3
• 极化性: 37.89896 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.69
• LOG S: 0.77
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7