2-[3-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)phenoxy]acetamide

• ChemBase编号: 350599
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: N1(Cc2cc(F)ccc2)CCN(Cc2cc(OCC(=O)N)ccc2)CC1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H24FN3O2/c21-18-5-1-3-16(11-18)13-23-7-9-24(10-8-23)14-17-4-2-6-19(12-17)26-15-20(22)25/h1-6,11-12H,7-10,13-15H2,(H2,22,25)
• InChIKey: AQNVNKKGDLBQJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[3-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)phenoxy]acetamide
• 别名: 2-(3-{[4-(3-fluorobenzyl)piperazin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.523647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13389093
• LogD (pH = 7.4): 1.5968763
• Log P: 2.1423066
• 摩尔折射率: 99.8498 cm^3
• 极化性: 38.50931 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.14
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 7