N-cyclohexyl-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: 624292
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NC2CCCCC2)CCC1)C(c1nccs1)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C)NC1CCCCC1
• InChI: InChI=1S/C25H30N4O3S/c1-16(23-26-12-14-33-23)29-24(31)19-10-5-11-20(21(19)25(29)32)28-13-6-7-17(15-28)22(30)27-18-8-3-2-4-9-18/h5,10-12,14,16-18H,2-4,6-9,13,15H2,1H3,(H,27,30)
• InChIKey: JBGAOVQKNLOBEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-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-cyclohexyl-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl}piperidine-3-carboxamide
• 别名: N-cyclohexyl-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: 15.072321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4951606
• LogD (pH = 7.4): 3.4953592
• Log P: 3.4953616
• 摩尔折射率: 128.243 cm^3
• 极化性: 48.21292 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: 4.11
• LOG S: -6.03
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5