N-[2-(2-methoxyphenyl)ethyl]-1-{2-[4-(methylsulfanyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide

• ChemBase编号: 332879
• 分子式: C30H31N3O4S
• 平均质量: 529.64984
• 单一同位素质量: 529.20352749
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCCc2c(OC)cccc2)CCC1)c1ccc(SC)cc1
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)c1ccc(cc1)SC
• InChI: InChI=1S/C30H31N3O4S/c1-37-26-11-4-3-7-20(26)16-17-31-28(34)21-8-6-18-32(19-21)25-10-5-9-24-27(25)30(36)33(29(24)35)22-12-14-23(38-2)15-13-22/h3-5,7,9-15,21H,6,8,16-19H2,1-2H3,(H,31,34)
• InChIKey: ZFGLTHGYTXQLPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-1-{2-[4-(methylsulfanyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-1-{2-[4-(methylsulfanyl)phenyl]-1,3-dioxoisoindol-4-yl}piperidine-3-carboxamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-1-{2-[4-(methylthio)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.071371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.8125167
• LogD (pH = 7.4): 4.812533
• Log P: 4.8125334
• 摩尔折射率: 151.9542 cm^3
• 极化性: 57.43772 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.11
• LOG S: -7.57
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6