ethyl 4-(3-{[4-(furan-2-yl)phenyl]carbamoyl}piperidin-1-yl)piperidine-1-carboxylate

• ChemBase编号: 853458
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: C(=O)(C1CN(C2CCN(C(=O)OCC)CC2)CCC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C24H31N3O4/c1-2-30-24(29)26-14-11-21(12-15-26)27-13-3-5-19(17-27)23(28)25-20-9-7-18(8-10-20)22-6-4-16-31-22/h4,6-10,16,19,21H,2-3,5,11-15,17H2,1H3,(H,25,28)
• InChIKey: FNTBBUVXBBQAOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-{[4-(furan-2-yl)phenyl]carbamoyl}piperidin-1-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(3-{[4-(furan-2-yl)phenyl]carbamoyl}piperidin-1-yl)piperidine-1-carboxylate
• 别名: ethyl 3-({[4-(2-furyl)phenyl]amino}carbonyl)-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 13.626741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5316908
• LogD (pH = 7.4): 0.9021153
• Log P: 2.790761
• 摩尔折射率: 120.1149 cm^3
• 极化性: 47.089184 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.09
• LOG S: -6.13
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4