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

• ChemBase编号: 322566
• 分子式: C31H39N3O6
• 平均质量: 549.65786
• 单一同位素质量: 549.28388598
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCCc2cc(c(cc2)OC)OC)CCC1)C1CC(OCC1)(C)C
• Canonical SMILES: COc1cc(CCNC(=O)C2CCCN(C2)c2cccc3c2C(=O)N(C3=O)C2CCOC(C2)(C)C)ccc1OC
• InChI: InChI=1S/C31H39N3O6/c1-31(2)18-22(13-16-40-31)34-29(36)23-8-5-9-24(27(23)30(34)37)33-15-6-7-21(19-33)28(35)32-14-12-20-10-11-25(38-3)26(17-20)39-4/h5,8-11,17,21-22H,6-7,12-16,18-19H2,1-4H3,(H,32,35)
• InChIKey: AVIIALQDRNSGCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2,2-dimethyloxan-4-yl)-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-(2,2-dimethyloxan-4-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 153.4134 cm^3
• 极化性: 57.995 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 15.076941
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.0269854
• LogD (pH = 7.4): 3.0270236
• Log P: 3.027024

Provided by Chembridge

• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 3.99
• LOG S: -7.19