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

• ChemBase编号: 633079
• 分子式: C28H29ClFN3O5
• 平均质量: 541.9983632
• 单一同位素质量: 541.17797694
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CC(C(=O)OCC)CCC2)CCC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C28H29ClFN3O5/c1-2-38-28(37)18-7-5-13-32(16-18)25(34)17-6-4-12-31(15-17)23-9-3-8-20-24(23)27(36)33(26(20)35)19-10-11-22(30)21(29)14-19/h3,8-11,14,17-18H,2,4-7,12-13,15-16H2,1H3
• InChIKey: HFGHCQHVLJNEDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carbonyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl}piperidine-3-carboxylate
• 别名: ethyl 1-({1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinyl}carbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0309787
• LogD (pH = 7.4): 4.0309954
• Log P: 4.030996
• 摩尔折射率: 141.028 cm^3
• 极化性: 53.20427 Å^3
• 极化表面积: 87.23 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: 5.57
• LOG S: -6.59
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 4