1-{4-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)methyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 481762
• 分子式: C19H23FN2OS
• 平均质量: 346.4621232
• 单一同位素质量: 346.15151259
• SMILES: c1(scc(c1)CNC1CN(Cc2c(F)cccc2)CCC1)C(=O)C
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)NCc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H23FN2OS/c1-14(23)19-9-15(13-24-19)10-21-17-6-4-8-22(12-17)11-16-5-2-3-7-18(16)20/h2-3,5,7,9,13,17,21H,4,6,8,10-12H2,1H3
• InChIKey: AUDLFKHUCSVKMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)methyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)methyl]thiophen-2-yl}ethanone
• 别名: 1-[4-({[1-(2-fluorobenzyl)-3-piperidinyl]amino}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.913965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32019377
• LogD (pH = 7.4): 1.9390221
• Log P: 3.3535078
• 摩尔折射率: 96.658 cm^3
• 极化性: 37.186123 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 3.56
• LOG S: -2.93
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6