N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{2-[(3-fluorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide

• ChemBase编号: 315307
• 分子式: C31H32FN3O5
• 平均质量: 545.6012832
• 单一同位素质量: 545.23259936
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCCc2cc(c(cc2)OC)OC)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: COc1cc(CCNC(=O)C2CCCN(C2)c2cccc3c2C(=O)N(C3=O)Cc2cccc(c2)F)ccc1OC
• InChI: InChI=1S/C31H32FN3O5/c1-39-26-12-11-20(17-27(26)40-2)13-14-33-29(36)22-7-5-15-34(19-22)25-10-4-9-24-28(25)31(38)35(30(24)37)18-21-6-3-8-23(32)16-21/h3-4,6,8-12,16-17,22H,5,7,13-15,18-19H2,1-2H3,(H,33,36)
• InChIKey: ZYURWIDBHXMDMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{2-[(3-fluorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl}piperidine-3-carboxamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(3-fluorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.127855
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.235823
• LogD (pH = 7.4): 4.235861
• Log P: 4.2358613
• 摩尔折射率: 150.7099 cm^3
• 极化性: 56.236923 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.32
• LOG S: -7.41
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7