methyl 4-({1-[3-(morpholin-4-yl)propyl]-6-oxopiperidin-3-yl}formamido)butanoate

• ChemBase编号: 862502
• 分子式: C18H31N3O5
• 平均质量: 369.45584
• 单一同位素质量: 369.22637111
• SMILES: N1(C(=O)CCC(C(=O)NCCCC(=O)OC)C1)CCCN1CCOCC1
• Canonical SMILES: COC(=O)CCCNC(=O)C1CCC(=O)N(C1)CCCN1CCOCC1
• InChI: InChI=1S/C18H31N3O5/c1-25-17(23)4-2-7-19-18(24)15-5-6-16(22)21(14-15)9-3-8-20-10-12-26-13-11-20/h15H,2-14H2,1H3,(H,19,24)
• InChIKey: PWHLPUNEYWTGIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.596871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5204556
• LogD (pH = 7.4): -1.2257634
• Log P: -1.1063241
• 摩尔折射率: 96.8275 cm^3
• 极化性: 37.89896 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.18
• LOG S: -0.71
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 9