2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 680337
• 分子式: C20H22ClFN4O2
• 平均质量: 404.8656832
• 单一同位素质量: 404.14153186
• SMILES: N1(C(CC(=O)N(Cc2cnccc2)C)C(=O)NCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)Cc1cccnc1
• InChI: InChI=1S/C20H22ClFN4O2/c1-25(12-14-4-3-7-23-11-14)19(27)10-18-20(28)24-8-9-26(18)13-15-16(21)5-2-6-17(15)22/h2-7,11,18H,8-10,12-13H2,1H3,(H,24,28)
• InChIKey: XCRVYEPYQZIMDE-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-methyl-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.658798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2851983
• LogD (pH = 7.4): 1.4562916
• Log P: 1.4587436
• 摩尔折射率: 105.057 cm^3
• 极化性: 40.394653 Å^3
• 极化表面积: 65.54 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: 2.37
• LOG S: -1.44
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6