2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide

• ChemBase编号: 591847
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1CCC(CC1)C)Cc1ccccc1
• Canonical SMILES: CC1CCN(CC1)CCNC(=O)CC1C(=O)NCCN1Cc1ccccc1
• InChI: InChI=1S/C21H32N4O2/c1-17-7-11-24(12-8-17)13-9-22-20(26)15-19-21(27)23-10-14-25(19)16-18-5-3-2-4-6-18/h2-6,17,19H,7-16H2,1H3,(H,22,26)(H,23,27)
• InChIKey: DOMZZZYRTZKKOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide
• 别名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.20371
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9468675
• LogD (pH = 7.4): -0.122931324
• Log P: 1.1375499
• 摩尔折射率: 107.3931 cm^3
• 极化性: 41.961655 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.57
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7