4-[(4-fluorophenyl)methyl]-3-{2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 483226
• 分子式: C20H29FN4O3
• 平均质量: 392.4676632
• 单一同位素质量: 392.22236903
• SMILES: C(C1N(Cc2ccc(F)cc2)CCNC1=O)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)F
• InChI: InChI=1S/C20H29FN4O3/c1-28-13-12-23-8-10-24(11-9-23)19(26)14-18-20(27)22-6-7-25(18)15-16-2-4-17(21)5-3-16/h2-5,18H,6-15H2,1H3,(H,22,27)
• InChIKey: HAWXAXSQNAPPLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-{2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-{2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-(4-fluorobenzyl)-3-{2-[4-(2-methoxyethyl)-1-piperazinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.522461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8251116
• LogD (pH = 7.4): 0.005611672
• Log P: 0.14804226
• 摩尔折射率: 104.8901 cm^3
• 极化性: 40.51088 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: 0.35
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6