N-cyclooctyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 509265
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCCCC1)Cc1c(C)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NC1CCCCCCC1
• InChI: InChI=1S/C22H33N3O2/c1-17-9-7-8-10-18(17)16-25-14-13-23-22(27)20(25)15-21(26)24-19-11-5-3-2-4-6-12-19/h7-10,19-20H,2-6,11-16H2,1H3,(H,23,27)(H,24,26)
• InChIKey: AWYWCTJFPAMLOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-cyclooctyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-cyclooctyl-2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.420845
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8970065
• LogD (pH = 7.4): 3.0926793
• Log P: 3.1833494
• 摩尔折射率: 107.9408 cm^3
• 极化性: 42.200016 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 4.5
• LOG S: -2.04
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5