N-cyclohexyl-N-methyl-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 823130
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C(C(=O)N(C1CCCCC1)C)C1N(Cc2ncccc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C1CCCCC1)C)Cc1ccccn1
• InChI: InChI=1S/C19H28N4O2/c1-22(16-8-3-2-4-9-16)18(24)13-17-19(25)21-11-12-23(17)14-15-7-5-6-10-20-15/h5-7,10,16-17H,2-4,8-9,11-14H2,1H3,(H,21,25)
• InChIKey: HQTWNZQVLXWELP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-methyl-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-cyclohexyl-N-methyl-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-cyclohexyl-N-methyl-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.130797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6923273
• LogD (pH = 7.4): 0.86554444
• Log P: 0.8682662
• 摩尔折射率: 95.9152 cm^3
• 极化性: 37.69759 Å^3
• 极化表面积: 65.54 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: 1.82
• LOG S: -1.29
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5