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

• ChemBase编号: 610601
• 分子式: C18H19ClFN5O2
• 平均质量: 391.8271632
• 单一同位素质量: 391.12113077
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncncc1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)NCc1ccncn1
• InChI: InChI=1S/C18H19ClFN5O2/c19-15-7-13(20)2-1-12(15)10-25-6-5-22-18(27)16(25)8-17(26)23-9-14-3-4-21-11-24-14/h1-4,7,11,16H,5-6,8-10H2,(H,22,27)(H,23,26)
• InChIKey: FODJIIYBHBRBSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.415388
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4971121
• LogD (pH = 7.4): 0.6090536
• Log P: 0.61070144
• 摩尔折射率: 98.4593 cm^3
• 极化性: 37.71741 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 1.22
• LOG S: -1.38
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6