1-[(3-fluorophenyl)methyl]-4-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperazine

• ChemBase编号: 712834
• 分子式: C21H27FN2OS
• 平均质量: 374.5152832
• 单一同位素质量: 374.18281271
• SMILES: s1c(ccc1CN1CCN(Cc2cc(F)ccc2)CC1)C1OCCCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C21H27FN2OS/c22-18-5-3-4-17(14-18)15-23-9-11-24(12-10-23)16-19-7-8-21(26-19)20-6-1-2-13-25-20/h3-5,7-8,14,20H,1-2,6,9-13,15-16H2
• InChIKey: ZYGBQXGNKSJCMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperazine
• 别名: 1-(3-fluorobenzyl)-4-{[5-(tetrahydro-2H-pyran-2-yl)-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): 2.3256228
• LogD (pH = 7.4): 4.0164404
• Log P: 4.460168
• 摩尔折射率: 105.5331 cm^3
• 极化性: 40.762375 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.24
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5