2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(3-methylpyridin-4-yl)methyl]acetamide

• ChemBase编号: 727984
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccncc1C)C)CC1CCCCC1
• InChI: InChI=1S/C21H32N4O2/c1-16-13-22-9-8-18(16)15-24(2)20(26)12-19-21(27)23-10-11-25(19)14-17-6-4-3-5-7-17/h8-9,13,17,19H,3-7,10-12,14-15H2,1-2H3,(H,23,27)
• InChIKey: BJMTWIVLZQVWQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(3-methylpyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(3-methylpyridin-4-yl)methyl]acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.231451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8951717
• LogD (pH = 7.4): 1.086258
• Log P: 1.6152285
• 摩尔折射率: 106.2094 cm^3
• 极化性: 41.30081 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -0.88
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6