N-methyl-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(quinolin-5-ylmethyl)acetamide

• ChemBase编号: 336611
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C25H28N4O2/c1-18-8-10-19(11-9-18)16-29-14-13-27-25(31)23(29)15-24(30)28(2)17-20-5-3-7-22-21(20)6-4-12-26-22/h3-12,23H,13-17H2,1-2H3,(H,27,31)
• InChIKey: VIABDZDWNHTFLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(quinolin-5-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(quinolin-5-ylmethyl)acetamide
• 别名: N-methyl-2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]-N-(5-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.239683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4444281
• LogD (pH = 7.4): 2.535466
• Log P: 2.6007454
• 摩尔折射率: 121.1552 cm^3
• 极化性: 48.107864 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: 3.39
• LOG S: -2.56
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6