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

• ChemBase编号: 564539
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCCC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NC1CCCCCC1
• InChI: InChI=1S/C20H28FN3O2/c21-17-10-6-5-7-15(17)14-24-12-11-22-20(26)18(24)13-19(25)23-16-8-3-1-2-4-9-16/h5-7,10,16,18H,1-4,8-9,11-14H2,(H,22,26)(H,23,25)
• InChIKey: AMCXAAYUIOGSLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.67381
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9993236
• LogD (pH = 7.4): 2.3608031
• Log P: 2.3680613
• 摩尔折射率: 98.515 cm^3
• 极化性: 38.262836 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: 3.63
• LOG S: -2.4
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5