1-(2-fluorophenyl)-4-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperazine

• ChemBase编号: 712893
• 分子式: C19H21FN2O2S
• 平均质量: 360.4456432
• 单一同位素质量: 360.13077714
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C19H21FN2O2S/c20-14-4-1-2-5-15(14)21-9-11-22(12-10-21)19(23)18-8-7-17(25-18)16-6-3-13-24-16/h1-2,4-5,7-8,16H,3,6,9-13H2
• InChIKey: YOYICWNBWHHKRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperazine
• 别名: 1-(2-fluorophenyl)-4-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5388417
• LogD (pH = 7.4): 3.538842
• Log P: 3.538842
• 摩尔折射率: 97.1471 cm^3
• 极化性: 36.238213 Å^3
• 极化表面积: 32.78 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: 2
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.77
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3