N-(isoquinolin-5-ylmethyl)-N-methyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 544174
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cccc2c1ccnc2)C)Cc1ccccc1C
• InChI: InChI=1S/C25H28N4O2/c1-18-6-3-4-7-20(18)17-29-13-12-27-25(31)23(29)14-24(30)28(2)16-21-9-5-8-19-15-26-11-10-22(19)21/h3-11,15,23H,12-14,16-17H2,1-2H3,(H,27,31)
• InChIKey: QKUYWMGXYMYAGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.214067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71883756
• LogD (pH = 7.4): 2.1002018
• Log P: 2.214895
• 摩尔折射率: 121.5272 cm^3
• 极化性: 48.102516 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -1.1
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6