N-cyclooctyl-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 389709
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCCCC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)F)NC1CCCCCCC1
• InChI: InChI=1S/C21H30FN3O2/c22-17-10-8-16(9-11-17)15-25-13-12-23-21(27)19(25)14-20(26)24-18-6-4-2-1-3-5-7-18/h8-11,18-19H,1-7,12-15H2,(H,23,27)(H,24,26)
• InChIKey: VLKYZZXNZIYMOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-cyclooctyl-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-cyclooctyl-2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.640892
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3319466
• LogD (pH = 7.4): 2.8016863
• Log P: 2.81263
• 摩尔折射率: 103.116 cm^3
• 极化性: 40.09985 Å^3
• 极化表面积: 61.44 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 4.19
• LOG S: -2.73
• 极化表面积: 61.44 Å^2