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

• ChemBase编号: 757842
• 分子式: C19H27FN4O2
• 平均质量: 362.4416832
• 单一同位素质量: 362.21180434
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)CC(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C19H27FN4O2/c1-22(19(26)14-24-10-8-21-18(25)13-24)16-6-4-9-23(12-16)11-15-5-2-3-7-17(15)20/h2-3,5,7,16H,4,6,8-14H2,1H3,(H,21,25)
• InChIKey: ATDPMTKHRJJERB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.171698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6224376
• LogD (pH = 7.4): 0.05357577
• Log P: 0.3831382
• 摩尔折射率: 98.5821 cm^3
• 极化性: 37.956135 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.17
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5