ethyl 4-{1-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 433299
• 分子式: C22H28ClN3O4
• 平均质量: 433.92842
• 单一同位素质量: 433.17683407
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)Cl)CN1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1coc2c(c1=O)cc(cc2)Cl
• InChI: InChI=1S/C22H28ClN3O4/c1-2-29-22(28)26-10-8-25(9-11-26)18-4-3-7-24(14-18)13-16-15-30-20-6-5-17(23)12-19(20)21(16)27/h5-6,12,15,18H,2-4,7-11,13-14H2,1H3
• InChIKey: FOUVDCKSASSKIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(6-chloro-4-oxochromen-3-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.67
• LOG S: -3.0
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6

JChem

• LogD (pH = 5.5): 0.6016834
• LogD (pH = 7.4): 2.257231
• Log P: 2.6313732
• 摩尔折射率: 115.8753 cm^3
• 极化性: 44.94123 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0