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

• ChemBase编号: 620236
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: C(C(=O)N(C(CC)CC)CC)C1N(Cc2ccc(F)cc2)CCNC1=O
• Canonical SMILES: CCC(N(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)F)CC)CC
• InChI: InChI=1S/C20H30FN3O2/c1-4-17(5-2)24(6-3)19(25)13-18-20(26)22-11-12-23(18)14-15-7-9-16(21)10-8-15/h7-10,17-18H,4-6,11-14H2,1-3H3,(H,22,26)
• InChIKey: TVDAWWHPMHYSKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.777495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0389552
• LogD (pH = 7.4): 2.5120609
• Log P: 2.523134
• 摩尔折射率: 100.7605 cm^3
• 极化性: 38.98481 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.36
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8