N-cycloheptyl-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: 562923
• 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)NC2CCCCCC2)CCC1)C(c1nccs1)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C)NC1CCCCCC1
• InChI: InChI=1S/C26H32N4O3S/c1-17(24-27-13-15-34-24)30-25(32)20-11-6-12-21(22(20)26(30)33)29-14-7-8-18(16-29)23(31)28-19-9-4-2-3-5-10-19/h6,11-13,15,17-19H,2-5,7-10,14,16H2,1H3,(H,28,31)
• InChIKey: ZDDVWPDNYSEGJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-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-cycloheptyl-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl}piperidine-3-carboxamide
• 别名: N-cycloheptyl-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: 15.12394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9397292
• LogD (pH = 7.4): 3.9399278
• Log P: 3.9399302
• 摩尔折射率: 132.844 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -6.34
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5