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

• ChemBase编号: 538974
• 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)cccc2N1CCC(C(=O)N2CCN(C(=O)OCC)CC2)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1Cl
• InChI: InChI=1S/C28H31ClN4O5/c1-2-38-28(37)32-16-14-31(15-17-32)25(34)19-10-12-30(13-11-19)23-9-5-7-21-24(23)27(36)33(26(21)35)18-20-6-3-4-8-22(20)29/h3-9,19H,2,10-18H2,1H3
• InChIKey: KIKJMLCHRXLNIW-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-4-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl}piperidine-4-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-({1-[2-(2-chlorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-4-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): 3.1171727
• LogD (pH = 7.4): 3.1172924
• Log P: 3.1172938
• 摩尔折射率: 144.7485 cm^3
• 极化性: 54.244743 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: 4.79
• LOG S: -6.11
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 4