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

• ChemBase编号: 702636
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1CCCCC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCN1CCCCC1
• InChI: InChI=1S/C21H32N4O3/c1-28-19-8-4-3-7-17(19)16-25-14-10-23-21(27)18(25)15-20(26)22-9-13-24-11-5-2-6-12-24/h3-4,7-8,18H,2,5-6,9-16H2,1H3,(H,22,26)(H,23,27)
• InChIKey: AMBREQHTCLARHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.030397
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7820594
• LogD (pH = 7.4): -0.38788962
• Log P: 0.6928596
• 摩尔折射率: 109.3077 cm^3
• 极化性: 42.64037 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -0.16
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7