methyl 2-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-2-oxopiperazin-1-yl)acetate

• ChemBase编号: 325566
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1C(C(=O)N(CC(=O)OC)CC1)C
• Canonical SMILES: COC(=O)CN1CCN(C(C1=O)C)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4O3/c1-12-18(25)23(11-16(24)26-2)8-7-22(12)10-14-9-20-21-17(14)13-3-5-15(19)6-4-13/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,20,21)
• InChIKey: WZDXYTZCKGRVAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-2-oxopiperazin-1-yl)acetate
• IUPAC传统名: methyl 2-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-2-oxopiperazin-1-yl)acetate
• 别名: methyl (4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-2-oxopiperazin-1-yl)acetate

理论计算性质

JChem

• Acid pKa: 14.501145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8221521
• LogD (pH = 7.4): 1.5119611
• Log P: 1.5341136
• 摩尔折射率: 94.3475 cm^3
• 极化性: 37.10222 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 3.19
• LOG S: -4.55
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6