1-[(3-fluorophenyl)methyl]-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperazine

• ChemBase编号: 845468
• 分子式: C18H19FN2O3S
• 平均质量: 362.4184632
• 单一同位素质量: 362.1100417
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C18H19FN2O3S/c19-14-3-1-2-13(10-14)11-20-4-6-21(7-5-20)18(22)17-16-15(12-25-17)23-8-9-24-16/h1-3,10,12H,4-9,11H2
• InChIKey: DCWHQYZXJBYQPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperazine
• 别名: 1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-4-(3-fluorobenzyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9135913
• LogD (pH = 7.4): 2.399954
• Log P: 2.4115467
• 摩尔折射率: 93.6562 cm^3
• 极化性: 35.464054 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.34
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3