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

• ChemBase编号: 435821
• 分子式: C29H35N3O5
• 平均质量: 505.6053
• 单一同位素质量: 505.25767124
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCC2CCCCC2)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)N1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C29H35N3O5/c1-36-24-14-13-21(16-25(24)37-2)32-28(34)22-11-6-12-23(26(22)29(32)35)31-15-7-10-20(18-31)27(33)30-17-19-8-4-3-5-9-19/h6,11-14,16,19-20H,3-5,7-10,15,17-18H2,1-2H3,(H,30,33)
• InChIKey: OTEZKGUPJUKURH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.205728
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.127777
• LogD (pH = 7.4): 4.1277933
• Log P: 4.127794
• 摩尔折射率: 142.0359 cm^3
• 极化性: 53.972633 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.95
• LOG S: -6.62
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5