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

• ChemBase编号: 677910
• 分子式: C27H31ClN4O4
• 平均质量: 511.01244
• 单一同位素质量: 510.20338317
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C2CCN(C(=O)OCC)CC2)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C27H31ClN4O4/c1-2-36-27(35)31-12-10-21(11-13-31)29-14-16-30(17-15-29)23-5-3-4-22-24(23)26(34)32(25(22)33)18-19-6-8-20(28)9-7-19/h3-9,21H,2,10-18H2,1H3
• InChIKey: IXLYYXZDCBOHSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1612556
• LogD (pH = 7.4): 2.8902235
• Log P: 3.43058
• 摩尔折射率: 140.2021 cm^3
• 极化性: 52.673725 Å^3
• 极化表面积: 73.4 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: 4.45
• LOG S: -6.17
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4