2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase编号: 686715
• 分子式: C23H26FN5O3
• 平均质量: 439.4826432
• 单一同位素质量: 439.20196794
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc2c([nH]1)cc(cc2)OC)Cc1c(F)cccc1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)CC1C(=O)NCCN1Cc1ccccc1F
• InChI: InChI=1S/C23H26FN5O3/c1-32-16-6-7-18-19(12-16)28-21(27-18)8-9-25-22(30)13-20-23(31)26-10-11-29(20)14-15-4-2-3-5-17(15)24/h2-7,12,20H,8-11,13-14H2,1H3,(H,25,30)(H,26,31)(H,27,28)
• InChIKey: ICVCAQCXYODIPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]acetamide
• 别名: 2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.736771
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5206819
• LogD (pH = 7.4): 1.2716737
• Log P: 1.2874614
• 摩尔折射率: 116.9125 cm^3
• 极化性: 46.20344 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: 2.63
• LOG S: -2.59
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 7