2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase编号: 318241
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: C(C1N(Cc2cc(OC)ccc2)CCNC1=O)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)OC)C
• InChI: InChI=1S/C22H31N5O3/c1-4-6-17-12-18(25-24-17)15-26(2)21(28)13-20-22(29)23-9-10-27(20)14-16-7-5-8-19(11-16)30-3/h5,7-8,11-12,20H,4,6,9-10,13-15H2,1-3H3,(H,23,29)(H,24,25)
• InChIKey: MLUIJSXEUGCTSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.712805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.56583875
• LogD (pH = 7.4): 1.2991257
• Log P: 1.3243064
• 摩尔折射率: 116.0958 cm^3
• 极化性: 44.487034 Å^3
• 极化表面积: 90.56 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: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -1.58
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 6