2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 744777
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: C(C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)N(Cc2cccnc2)C)cc(c1)OC
• InChI: InChI=1S/C22H28N4O4/c1-25(14-16-5-4-6-23-13-16)21(27)12-20-22(28)24-7-8-26(20)15-17-9-18(29-2)11-19(10-17)30-3/h4-6,9-11,13,20H,7-8,12,14-15H2,1-3H3,(H,24,28)
• InChIKey: VIAHWRRWPCPQCZ-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-methyl-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.727415
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.19967106
• LogD (pH = 7.4): 0.3830093
• Log P: 0.3966544
• 摩尔折射率: 112.9622 cm^3
• 极化性: 43.855095 Å^3
• 极化表面积: 84.0 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: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -0.36
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6