2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase编号: 440358
• 分子式: C17H21FN6O2
• 平均质量: 360.3860432
• 单一同位素质量: 360.17100216
• SMILES: n1c(n[nH]c1C)CNC(=O)CC1N(Cc2cc(F)ccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H21FN6O2/c1-11-21-15(23-22-11)9-20-16(25)8-14-17(26)19-5-6-24(14)10-12-3-2-4-13(18)7-12/h2-4,7,14H,5-6,8-10H2,1H3,(H,19,26)(H,20,25)(H,21,22,23)
• InChIKey: PRXHPKUBEHRRBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.04528
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.19221088
• LogD (pH = 7.4): 0.22945313
• Log P: 0.24842118
• 摩尔折射率: 94.3253 cm^3
• 极化性: 35.307312 Å^3
• 极化表面积: 103.01 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: 5
• 质子供体: 3
• Log P: -1.19
• LOG S: -2.12
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6