1-[2-(cyclohexylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 369052
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCc2nonc2C)CC1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCCC1)NCc1nonc1C
• InChI: InChI=1S/C25H31N5O4/c1-16-20(28-34-27-16)14-26-23(31)18-10-12-29(13-11-18)21-9-5-8-19-22(21)25(33)30(24(19)32)15-17-6-3-2-4-7-17/h5,8-9,17-18H,2-4,6-7,10-15H2,1H3,(H,26,31)
• InChIKey: LIYHDVZZLXQJCD-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-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-4-carboxamide
• 别名: 1-[2-(cyclohexylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.1395035
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.155308
• LogD (pH = 7.4): 2.1554286
• Log P: 2.1554308
• 摩尔折射率: 128.5384 cm^3
• 极化性: 47.343624 Å^3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.59
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6