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

• ChemBase编号: 446118
• 分子式: C28H31ClN4O6
• 平均质量: 555.02194
• 单一同位素质量: 554.19321241
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(C(=O)OCC)CC2)CC1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C28H31ClN4O6/c1-3-39-28(37)32-15-13-31(14-16-32)25(34)18-9-11-30(12-10-18)22-6-4-5-20-24(22)27(36)33(26(20)35)19-7-8-23(38-2)21(29)17-19/h4-8,17-18H,3,9-16H2,1-2H3
• InChIKey: IQWQVOKGPRLIBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[2-(3-chloro-4-methoxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-4-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[2-(3-chloro-4-methoxyphenyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-({1-[2-(3-chloro-4-methoxyphenyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8930566
• LogD (pH = 7.4): 2.8931074
• Log P: 2.893108
• 摩尔折射率: 146.3767 cm^3
• 极化性: 55.33373 Å^3
• 极化表面积: 99.7 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: 6
• 质子供体: 0
• Log P: 3.96
• LOG S: -6.22
• 极化表面积: 99.7 Å^2
• 可自由旋转的化学键: 3