N-benzyl-1-(2-cycloheptyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-ethylpiperidine-4-carboxamide

• ChemBase编号: 313327
• 分子式: C30H37N3O3
• 平均质量: 487.63308
• 单一同位素质量: 487.28349206
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2ccccc2)CC)CC1)C1CCCCCC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCC1)Cc1ccccc1
• InChI: InChI=1S/C30H37N3O3/c1-2-31(21-22-11-6-5-7-12-22)28(34)23-17-19-32(20-18-23)26-16-10-15-25-27(26)30(36)33(29(25)35)24-13-8-3-4-9-14-24/h5-7,10-12,15-16,23-24H,2-4,8-9,13-14,17-21H2,1H3
• InChIKey: UFVCMZCMFKXKOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(2-cycloheptyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-ethylpiperidine-4-carboxamide
• IUPAC传统名: N-benzyl-1-(2-cycloheptyl-1,3-dioxoisoindol-4-yl)-N-ethylpiperidine-4-carboxamide
• 别名: N-benzyl-1-(2-cycloheptyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-ethyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.063662
• LogD (pH = 7.4): 5.0637817
• Log P: 5.063783
• 摩尔折射率: 143.614 cm^3
• 极化性: 54.073933 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.85
• LOG S: -6.74
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5