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

• ChemBase编号: 455758
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: C1(=O)N(CCN(C1)Cc1cc(c(OCc2cc(F)ccc2)cc1)OC)CC
• Canonical SMILES: CCN1CCN(CC1=O)Cc1ccc(c(c1)OC)OCc1cccc(c1)F
• InChI: InChI=1S/C21H25FN2O3/c1-3-24-10-9-23(14-21(24)25)13-16-7-8-19(20(12-16)26-2)27-15-17-5-4-6-18(22)11-17/h4-8,11-12H,3,9-10,13-15H2,1-2H3
• InChIKey: IPLBPZJEEUPSEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.338125
• LogD (pH = 7.4): 2.7609274
• Log P: 2.770151
• 摩尔折射率: 102.8359 cm^3
• 极化性: 39.50831 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.32
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7