2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyrazin-2-ylmethyl)acetamide

• ChemBase编号: 375954
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C21H27N5O3/c1-15-10-16(4-5-19(15)29-3)13-26-9-8-24-21(28)18(26)11-20(27)25(2)14-17-12-22-6-7-23-17/h4-7,10,12,18H,8-9,11,13-14H2,1-3H3,(H,24,28)
• InChIKey: RPNXFCCLCQZSLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyrazin-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyrazin-2-ylmethyl)acetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(2-pyrazinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.585377
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9156305
• LogD (pH = 7.4): -0.10032415
• Log P: -0.068453476
• 摩尔折射率: 108.8611 cm^3
• 极化性: 42.20985 Å^3
• 极化表面积: 87.66 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: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -0.5
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6