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

• ChemBase编号: 675995
• 分子式: C19H28FN3O3
• 平均质量: 365.4423232
• 单一同位素质量: 365.21146999
• SMILES: C(C(=O)N(C(C)C)CCCO)C1N(Cc2ccc(F)cc2)CCNC1=O
• Canonical SMILES: OCCCN(C(=O)CC1N(CCNC1=O)Cc1ccc(cc1)F)C(C)C
• InChI: InChI=1S/C19H28FN3O3/c1-14(2)23(9-3-11-24)18(25)12-17-19(26)21-8-10-22(17)13-15-4-6-16(20)7-5-15/h4-7,14,17,24H,3,8-13H2,1-2H3,(H,21,26)
• InChIKey: XOXBGPLMYABTEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.640979
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.006959786
• LogD (pH = 7.4): 0.48006433
• Log P: 0.4911389
• 摩尔折射率: 98.1216 cm^3
• 极化性: 37.79522 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.97
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8