2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 852422
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: C(C(=O)N(C1CC1)Cc1nccs1)C1N(CC2CCCCC2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C1CC1)Cc1nccs1)CC1CCCCC1
• InChI: InChI=1S/C20H30N4O2S/c25-19(24(16-6-7-16)14-18-21-9-11-27-18)12-17-20(26)22-8-10-23(17)13-15-4-2-1-3-5-15/h9,11,15-17H,1-8,10,12-14H2,(H,22,26)
• InChIKey: GVZXQUBQXGAUNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.915771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49576876
• LogD (pH = 7.4): 1.15041
• Log P: 1.5170033
• 摩尔折射率: 105.0717 cm^3
• 极化性: 41.193718 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.4
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7