{[5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)thiophen-3-yl]methyl}dimethylamine

• ChemBase编号: 326581
• 分子式: C19H26FN3S
• 平均质量: 347.4932432
• 单一同位素质量: 347.18314707
• SMILES: c1(cc(sc1)CN1CCN(Cc2cc(F)ccc2)CC1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCN(CC1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C19H26FN3S/c1-21(2)12-17-11-19(24-15-17)14-23-8-6-22(7-9-23)13-16-4-3-5-18(20)10-16/h3-5,10-11,15H,6-9,12-14H2,1-2H3
• InChIKey: IWOCLAZHFSSKAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)thiophen-3-yl]methyl}dimethylamine
• IUPAC传统名: {[5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)thiophen-3-yl]methyl}dimethylamine
• 别名: 1-(5-{[4-(3-fluorobenzyl)-1-piperazinyl]methyl}-3-thienyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4131048
• LogD (pH = 7.4): 2.0430353
• Log P: 3.4832153
• 摩尔折射率: 100.9124 cm^3
• 极化性: 38.63835 Å^3
• 极化表面积: 9.72 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: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.38
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6