1-(4-fluorophenyl)-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine

• ChemBase编号: 611145
• 分子式: C20H26FN3S
• 平均质量: 359.5039432
• 单一同位素质量: 359.18314707
• SMILES: c1(cc(sc1)CN1CCN(c2ccc(cc2)F)CC1)CN1CCCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C20H26FN3S/c21-18-3-5-19(6-4-18)24-11-9-23(10-12-24)15-20-13-17(16-25-20)14-22-7-1-2-8-22/h3-6,13,16H,1-2,7-12,14-15H2
• InChIKey: RHFSYXAPMFUBHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine
• 别名: 1-(4-fluorophenyl)-4-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.833349
• LogD (pH = 7.4): 2.3695335
• Log P: 4.05566
• 摩尔折射率: 104.3393 cm^3
• 极化性: 39.36837 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.41
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5