ethyl 4-(1-{2-[(2-chlorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 583391
• 分子式: C28H31ClN4O5
• 平均质量: 539.02254
• 单一同位素质量: 538.19829779
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(C(=O)OCC)CC2)CCC1)Cc1c(Cl)cccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1Cl
• InChI: InChI=1S/C28H31ClN4O5/c1-2-38-28(37)31-15-13-30(14-16-31)25(34)20-8-6-12-32(17-20)23-11-5-9-21-24(23)27(36)33(26(21)35)18-19-7-3-4-10-22(19)29/h3-5,7,9-11,20H,2,6,8,12-18H2,1H3
• InChIKey: JYCJRLNTVZMMPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{2-[(2-chlorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl}piperidine-3-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-({1-[2-(2-chlorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinyl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2731628
• LogD (pH = 7.4): 3.273201
• Log P: 3.2732015
• 摩尔折射率: 144.5945 cm^3
• 极化性: 54.244717 Å^3
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.87
• LOG S: -6.15
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 4