2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(oxan-4-ylmethyl)acetamide

• ChemBase编号: 521086
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: C(C1N(Cc2c(F)cccc2)CCNC1=O)C(=O)N(CC1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CC1CCOCC1)C)Cc1ccccc1F
• InChI: InChI=1S/C20H28FN3O3/c1-23(13-15-6-10-27-11-7-15)19(25)12-18-20(26)22-8-9-24(18)14-16-4-2-3-5-17(16)21/h2-5,15,18H,6-14H2,1H3,(H,22,26)
• InChIKey: NKHJSXMQORSKSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.609866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33355445
• LogD (pH = 7.4): 0.7603185
• Log P: 0.76968503
• 摩尔折射率: 101.09 cm^3
• 极化性: 38.981266 Å^3
• 极化表面积: 61.88 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: 1.68
• LOG S: -0.13
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6