2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase编号: 576697
• 分子式: C23H26FN5O2
• 平均质量: 423.4832432
• 单一同位素质量: 423.20705332
• SMILES: n1c([nH]c2c1cccc2C)CCNC(=O)CC1N(Cc2cc(F)ccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C23H26FN5O2/c1-15-4-2-7-18-22(15)28-20(27-18)8-9-25-21(30)13-19-23(31)26-10-11-29(19)14-16-5-3-6-17(24)12-16/h2-7,12,19H,8-11,13-14H2,1H3,(H,25,30)(H,26,31)(H,27,28)
• InChIKey: SUVITXXGZDVZSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]acetamide
• 别名: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.167107
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9123067
• LogD (pH = 7.4): 1.9320443
• Log P: 1.958554
• 摩尔折射率: 115.4905 cm^3
• 极化性: 45.438667 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.83
• LOG S: -3.21
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7