1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-(pyridin-3-yloxy)ethan-1-one

• ChemBase编号: 853800
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: N1(C(=O)COc2cnccc2)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)COc1cccnc1
• InChI: InChI=1S/C18H20FN3O2/c19-16-4-1-3-15(11-16)13-21-7-9-22(10-8-21)18(23)14-24-17-5-2-6-20-12-17/h1-6,11-12H,7-10,13-14H2
• InChIKey: XHRSAYWYTNZXDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-(pyridin-3-yloxy)ethan-1-one
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-(pyridin-3-yloxy)ethanone
• 别名: 1-(3-fluorobenzyl)-4-[(pyridin-3-yloxy)acetyl]piperazine

理论计算性质

JChem

• Acid pKa: 16.560497
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5737124
• LogD (pH = 7.4): 1.4021853
• Log P: 1.4305896
• 摩尔折射率: 88.9436 cm^3
• 极化性: 34.264393 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.0
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5