2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide

• ChemBase编号: 737064
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Fc1cccc(c1)CN1CCNC(=O)C1CC(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C20H24FN3O3/c1-14-6-7-17(27-14)13-23(2)19(25)11-18-20(26)22-8-9-24(18)12-15-4-3-5-16(21)10-15/h3-7,10,18H,8-9,11-13H2,1-2H3,(H,22,26)
• InChIKey: XDAHDYQYJAHWLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.122733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8276987
• LogD (pH = 7.4): 1.3203123
• Log P: 1.3321793
• 摩尔折射率: 99.9497 cm^3
• 极化性: 38.036247 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -1.15
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6