N-cycloheptyl-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 767729
• 分子式: C20H27F2N3O2
• 平均质量: 379.4440864
• 单一同位素质量: 379.20713356
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCCC1)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NC1CCCCCC1
• InChI: InChI=1S/C20H27F2N3O2/c21-16-9-5-6-14(19(16)22)13-25-11-10-23-20(27)17(25)12-18(26)24-15-7-3-1-2-4-8-15/h5-6,9,15,17H,1-4,7-8,10-13H2,(H,23,27)(H,24,26)
• InChIKey: PYLKFFAWGSQZPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-cycloheptyl-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-cycloheptyl-2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.990251
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3972723
• LogD (pH = 7.4): 2.5091288
• Log P: 2.5107632
• 摩尔折射率: 98.7314 cm^3
• 极化性: 37.97711 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.7
• LOG S: -2.67
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5