2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(piperidin-1-yl)ethyl]acetamide

• ChemBase编号: 327513
• 分子式: C22H34N4O4
• 平均质量: 418.52976
• 单一同位素质量: 418.25800559
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1CCCCC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NCCN1CCCCC1
• InChI: InChI=1S/C22H34N4O4/c1-29-19-7-6-17(14-20(19)30-2)16-26-13-9-24-22(28)18(26)15-21(27)23-8-12-25-10-4-3-5-11-25/h6-7,14,18H,3-5,8-13,15-16H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: AUTZIRGVHSZGRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(piperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(piperidin-1-yl)ethyl]acetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(1-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.776566
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7937462
• LogD (pH = 7.4): -0.53878516
• Log P: 0.5351883
• 摩尔折射率: 115.7709 cm^3
• 极化性: 45.168694 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.37
• LOG S: -0.35
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7