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

• ChemBase编号: 786057
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cnccc1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c1-15-10-16(5-6-19(15)28-2)14-25-9-8-23-21(27)18(25)11-20(26)24-13-17-4-3-7-22-12-17/h3-7,10,12,18H,8-9,11,13-14H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: GXQRVUYHIBAICC-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-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.736605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.075455986
• LogD (pH = 7.4): 0.8106504
• Log P: 0.844071
• 摩尔折射率: 106.6435 cm^3
• 极化性: 41.25165 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 1.74
• LOG S: -1.62
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6