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

• ChemBase编号: 724293
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: C(C1N(Cc2ccc(F)cc2)CCNC1=O)C(=O)N(CCC)CCC
• Canonical SMILES: CCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)F)CCC
• InChI: InChI=1S/C19H28FN3O2/c1-3-10-22(11-4-2)18(24)13-17-19(25)21-9-12-23(17)14-15-5-7-16(20)8-6-15/h5-8,17H,3-4,9-14H2,1-2H3,(H,21,25)
• InChIKey: QSMBZPFGQDOBEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.728352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5880275
• LogD (pH = 7.4): 2.0941472
• Log P: 2.1065588
• 摩尔折射率: 96.3417 cm^3
• 极化性: 37.1477 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: 1.42
• LOG S: -2.96
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8