N-(cyclohexylmethyl)-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide

• ChemBase编号: 845348
• 分子式: C26H32N4O3S
• 平均质量: 480.62228
• 单一同位素质量: 480.2195119
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCC2CCCCC2)CCC1)C(c1nccs1)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C)NCC1CCCCC1
• InChI: InChI=1S/C26H32N4O3S/c1-17(24-27-12-14-34-24)30-25(32)20-10-5-11-21(22(20)26(30)33)29-13-6-9-19(16-29)23(31)28-15-18-7-3-2-4-8-18/h5,10-12,14,17-19H,2-4,6-9,13,15-16H2,1H3,(H,28,31)
• InChIKey: VCVOOPBKPPLEHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.234468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8101735
• LogD (pH = 7.4): 3.8103719
• Log P: 3.8103745
• 摩尔折射率: 132.9738 cm^3
• 极化性: 50.04782 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 4.73
• LOG S: -6.36
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6