ethyl 5-({[1-(4-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)piperidin-4-yl]amino}methyl)furan-2-carboxylate

• ChemBase编号: 781258
• 分子式: C26H36N4O5
• 平均质量: 484.58784
• 单一同位素质量: 484.26857027
• SMILES: c1(oc(cc1)CNC1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C26H36N4O5/c1-2-34-26(32)24-8-7-23(35-24)19-28-21-9-12-30(13-10-21)22-5-3-20(4-6-22)25(31)27-11-14-29-15-17-33-18-16-29/h3-8,21,28H,2,9-19H2,1H3,(H,27,31)
• InChIKey: HSQYVFICWKWBDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[1-(4-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)piperidin-4-yl]amino}methyl)furan-2-carboxylate
• IUPAC传统名: ethyl 5-({[1-(4-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)piperidin-4-yl]amino}methyl)furan-2-carboxylate
• 别名: ethyl 5-[({1-[4-({[2-(4-morpholinyl)ethyl]amino}carbonyl)phenyl]-4-piperidinyl}amino)methyl]-2-furoate

理论计算性质

JChem

• Acid pKa: 15.689931
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6667718
• LogD (pH = 7.4): 0.725346
• Log P: 1.6645141
• 摩尔折射率: 135.3666 cm^3
• 极化性: 51.435932 Å^3
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.36
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 9