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

• ChemBase编号: 646533
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(C(=O)OC)cc2)C1)CCN1CCOCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C21H29N3O5/c1-28-21(27)17-4-2-16(3-5-17)14-22-20(26)18-6-7-19(25)24(15-18)9-8-23-10-12-29-13-11-23/h2-5,18H,6-15H2,1H3,(H,22,26)
• InChIKey: RCPBEMGHFJDGBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.233989
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46774003
• LogD (pH = 7.4): 0.37746716
• Log P: 0.412115
• 摩尔折射率: 108.2919 cm^3
• 极化性: 41.9046 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.44
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7