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

• ChemBase编号: 326146
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C)C)CC1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCCC1)N(C)C
• InChI: InChI=1S/C23H31N3O3/c1-24(2)21(27)17-11-13-25(14-12-17)19-10-6-9-18-20(19)23(29)26(22(18)28)15-16-7-4-3-5-8-16/h6,9-10,16-17H,3-5,7-8,11-15H2,1-2H3
• InChIKey: AVRZEAJZTKLGCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8528235
• LogD (pH = 7.4): 2.8529449
• Log P: 2.8529463
• 摩尔折射率: 114.3826 cm^3
• 极化性: 42.65399 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.64
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4