4-({2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-1,3-dimethylpiperazin-2-one

• ChemBase编号: 839742
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: C1(=O)C(N(Cc2c(OCc3c(F)cccc3)c(OC)ccc2)CCN1C)C
• Canonical SMILES: COc1cccc(c1OCc1ccccc1F)CN1CCN(C(=O)C1C)C
• InChI: InChI=1S/C21H25FN2O3/c1-15-21(25)23(2)11-12-24(15)13-16-8-6-10-19(26-3)20(16)27-14-17-7-4-5-9-18(17)22/h4-10,15H,11-14H2,1-3H3
• InChIKey: ACWPUAIIMQXEEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-1,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-({2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-1,3-dimethylpiperazin-2-one
• 别名: 4-{2-[(2-fluorobenzyl)oxy]-3-methoxybenzyl}-1,3-dimethylpiperazin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.573995
• LogD (pH = 7.4): 2.9736607
• Log P: 2.9821072
• 摩尔折射率: 102.5812 cm^3
• 极化性: 39.50836 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.28
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6