2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

• ChemBase编号: 313430
• 分子式: C19H23ClFN5O2
• 平均质量: 407.8696232
• 单一同位素质量: 407.1524309
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1nccc1)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCCCn1cccn1
• InChI: InChI=1S/C19H23ClFN5O2/c20-15-4-1-5-16(21)14(15)13-25-11-8-23-19(28)17(25)12-18(27)22-6-2-9-26-10-3-7-24-26/h1,3-5,7,10,17H,2,6,8-9,11-13H2,(H,22,27)(H,23,28)
• InChIKey: QDTVGTCISFBXEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(1H-pyrazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(pyrazol-1-yl)propyl]acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.693669
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9296203
• LogD (pH = 7.4): 1.0165713
• Log P: 1.0178075
• 摩尔折射率: 115.5624 cm^3
• 极化性: 39.984047 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.51
• LOG S: -2.0
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8