3-(4-fluorophenyl)-N-{3-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}benzamide

• ChemBase编号: 574378
• 分子式: C24H27FN6O2
• 平均质量: 450.5085832
• 单一同位素质量: 450.21795235
• SMILES: c1(nnn(c1)CCCNC(=O)c1cc(c2ccc(cc2)F)ccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nnn(c1)CCCNC(=O)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C24H27FN6O2/c1-29-12-14-30(15-13-29)24(33)22-17-31(28-27-22)11-3-10-26-23(32)20-5-2-4-19(16-20)18-6-8-21(25)9-7-18/h2,4-9,16-17H,3,10-15H2,1H3,(H,26,32)
• InChIKey: NUWWPDRTSDRBRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-{3-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}benzamide
• IUPAC传统名: 3-(4-fluorophenyl)-N-{3-[4-(4-methylpiperazine-1-carbonyl)-1,2,3-triazol-1-yl]propyl}benzamide
• 别名: 4'-fluoro-N-(3-{4-[(4-methyl-1-piperazinyl)carbonyl]-1H-1,2,3-triazol-1-yl}propyl)-3-biphenylcarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -5.28
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 3.56

JChem

• 摩尔折射率: 136.1504 cm^3
• 极化性: 47.66102 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.086201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1264385
• LogD (pH = 7.4): 2.2103448
• Log P: 2.2771165