2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

• ChemBase编号: 501831
• 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)NCc1ccc(F)cc1)CC1CCCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCc1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O2/c21-17-8-6-15(7-9-17)13-23-19(25)12-18-20(26)22-10-11-24(18)14-16-4-2-1-3-5-16/h6-9,16,18H,1-5,10-14H2,(H,22,26)(H,23,25)
• InChIKey: LOIWYJLTOHATQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.891086
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.6786835E-4
• LogD (pH = 7.4): 1.721591
• Log P: 2.2385054
• 摩尔折射率: 98.6448 cm^3
• 极化性: 38.26296 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.88
• LOG S: -2.46
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6