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

• ChemBase编号: 547755
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3cc(c4occc4)ccc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C23H31N3O3/c1-2-28-23(27)26-13-11-25(12-14-26)21-8-4-10-24(18-21)17-19-6-3-7-20(16-19)22-9-5-15-29-22/h3,5-7,9,15-16,21H,2,4,8,10-14,17-18H2,1H3
• InChIKey: ADTOIIDZTCFFED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-{1-[3-(2-furyl)benzyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.084853105
• LogD (pH = 7.4): 1.5132954
• Log P: 3.1564367
• 摩尔折射率: 114.0516 cm^3
• 极化性: 45.584953 Å^3
• 极化表面积: 49.16 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: 0
• Log P: 5.0
• LOG S: -3.77
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 4