2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 350603
• 分子式: C19H31N5O2S
• 平均质量: 393.54674
• 单一同位素质量: 393.21984626
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSc1n(ccn1)C)CC1CCCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCCSc1nccn1C
• InChI: InChI=1S/C19H31N5O2S/c1-23-10-7-22-19(23)27-12-9-20-17(25)13-16-18(26)21-8-11-24(16)14-15-5-3-2-4-6-15/h7,10,15-16H,2-6,8-9,11-14H2,1H3,(H,20,25)(H,21,26)
• InChIKey: IBTFJSUZNNHKDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}acetamide

理论计算性质

JChem

• 极化性: 42.09597 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.044323
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0654945
• LogD (pH = 7.4): 0.8252266
• Log P: 1.331039
• 摩尔折射率: 108.1917 cm^3

Provided by Chembridge

• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 2.95
• LOG S: -2.82