N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 337585
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)CC1N(Cc2cc(c(cc2)OC)C)CCNC1=O
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H29N5O3/c1-16-13-17(7-8-21(16)32-2)15-29-12-11-26-24(31)20(29)14-23(30)25-10-9-22-27-18-5-3-4-6-19(18)28-22/h3-8,13,20H,9-12,14-15H2,1-2H3,(H,25,30)(H,26,31)(H,27,28)
• InChIKey: JOWXOISCWAEALL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.802951
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5635437
• LogD (pH = 7.4): 1.6207219
• Log P: 1.6581808
• 摩尔折射率: 121.7373 cm^3
• 极化性: 48.305317 Å^3
• 极化表面积: 99.35 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: 5
• 质子供体: 3
• Log P: 2.61
• LOG S: -2.93
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 7