2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(quinolin-6-ylmethyl)acetamide

• ChemBase编号: 313791
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(nccc2)cc1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CN1CCNC(=O)C1CC(=O)NCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C25H28N4O4/c1-32-20-7-6-19(23(13-20)33-2)16-29-11-10-27-25(31)22(29)14-24(30)28-15-17-5-8-21-18(12-17)4-3-9-26-21/h3-9,12-13,22H,10-11,14-16H2,1-2H3,(H,27,31)(H,28,30)
• InChIKey: QZMOFLASKRXSPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(quinolin-6-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(quinolin-6-ylmethyl)acetamide
• 别名: 2-[1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(6-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.81369
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0998077
• LogD (pH = 7.4): 1.5391775
• Log P: 1.5483054
• 摩尔折射率: 124.1437 cm^3
• 极化性: 49.51018 Å^3
• 极化表面积: 92.79 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: 2
• Log P: 2.71
• LOG S: -1.87
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6