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

• ChemBase编号: 542394
• 分子式: C27H31N3O5
• 平均质量: 477.55214
• 单一同位素质量: 477.22637111
• SMILES: c1(oc(cc1)CNC1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC1CCN(CC1)c1ccc(cc1)NC(=O)COc1ccccc1
• InChI: InChI=1S/C27H31N3O5/c1-2-33-27(32)25-13-12-24(35-25)18-28-20-14-16-30(17-15-20)22-10-8-21(9-11-22)29-26(31)19-34-23-6-4-3-5-7-23/h3-13,20,28H,2,14-19H2,1H3,(H,29,31)
• InChIKey: XYPPQVHMTSYOHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.789163
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.898247
• LogD (pH = 7.4): 2.6262457
• Log P: 3.5446677
• 摩尔折射率: 135.123 cm^3
• 极化性: 51.198223 Å^3
• 极化表面积: 93.04 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: 6
• 质子供体: 2
• Log P: 3.9
• LOG S: -6.4
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 9