3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 460538
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N1CCCCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCCCC1)Cc1ccccc1C
• InChI: InChI=1S/C20H29N3O2/c1-16-8-4-5-9-17(16)15-23-13-10-21-20(25)18(23)14-19(24)22-11-6-2-3-7-12-22/h4-5,8-9,18H,2-3,6-7,10-15H2,1H3,(H,21,25)
• InChIKey: AAFYYDRGOJHOBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(1-azepanyl)-2-oxoethyl]-4-(2-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.460263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6959143
• LogD (pH = 7.4): 1.9164424
• Log P: 2.0135524
• 摩尔折射率: 99.3643 cm^3
• 极化性: 38.515476 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -1.26
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4