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

• ChemBase编号: 358527
• 分子式: C23H24ClFN4O2
• 平均质量: 442.9136632
• 单一同位素质量: 442.15718193
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCn1ccc2c1cccc2)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C23H24ClFN4O2/c24-18-5-3-6-19(25)17(18)15-29-13-10-27-23(31)21(29)14-22(30)26-9-12-28-11-8-16-4-1-2-7-20(16)28/h1-8,11,21H,9-10,12-15H2,(H,26,30)(H,27,31)
• InChIKey: DDRVAZNZBGTTGB-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-[2-(1H-indol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(indol-1-yl)ethyl]acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(1H-indol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.888807
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7643764
• LogD (pH = 7.4): 2.851194
• Log P: 2.8524258
• 摩尔折射率: 117.7768 cm^3
• 极化性: 46.43916 Å^3
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.53
• LOG S: -3.26
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 7