2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-methyl-2-(pyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 694803
• 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)NCC(N1CCCC1)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1)NCC(N1CCCC1)(C)C
• InChI: InChI=1S/C21H32N4O2/c1-21(2,25-11-6-7-12-25)16-23-19(26)14-18-20(27)22-10-13-24(18)15-17-8-4-3-5-9-17/h3-5,8-9,18H,6-7,10-16H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: NBQAOEOONVOAPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-methyl-2-(pyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-methyl-2-(pyrrolidin-1-yl)propyl]acetamide
• 别名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-(2-methyl-2-pyrrolidin-1-ylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.280738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3133197
• LogD (pH = 7.4): -0.7018512
• Log P: 1.1031139
• 摩尔折射率: 107.3005 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: 2.86
• LOG S: -4.36
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7