3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 461660
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N1CCN(C(=O)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C)CC1C(=O)NCCN1Cc1ccccc1C
• InChI: InChI=1S/C21H30N4O3/c1-16-6-3-4-7-18(16)15-25-11-8-22-21(28)19(25)14-20(27)24-10-5-9-23(12-13-24)17(2)26/h3-4,6-7,19H,5,8-15H2,1-2H3,(H,22,28)
• InChIKey: WMHHEQWSWPMBMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4650466
• LogD (pH = 7.4): -0.24452417
• Log P: -0.14740871
• 摩尔折射率: 107.808 cm^3
• 极化性: 41.57788 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: 0.09
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4