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

• ChemBase编号: 555106
• 分子式: C21H29N5O4
• 平均质量: 415.48606
• 单一同位素质量: 415.22195443
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1nccc1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)NCCCn2cccn2)cc(c1)OC
• InChI: InChI=1S/C21H29N5O4/c1-29-17-11-16(12-18(13-17)30-2)15-25-10-7-23-21(28)19(25)14-20(27)22-5-3-8-26-9-4-6-24-26/h4,6,9,11-13,19H,3,5,7-8,10,14-15H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: QFPXONCRHUWJSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.792445
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.53151923
• LogD (pH = 7.4): -0.055465724
• Log P: -0.044281676
• 摩尔折射率: 123.4676 cm^3
• 极化性: 43.42615 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.66
• LOG S: -1.56
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 8