2-(3-chlorophenyl)-1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-hydroxyethan-1-one

• ChemBase编号: 541374
• 分子式: C19H20ClFN2O2
• 平均质量: 362.8257032
• 单一同位素质量: 362.11973379
• SMILES: C(=O)(N1CCN(Cc2cc(F)ccc2)CC1)C(c1cc(Cl)ccc1)O
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)C(c1cccc(c1)Cl)O
• InChI: InChI=1S/C19H20ClFN2O2/c20-16-5-2-4-15(12-16)18(24)19(25)23-9-7-22(8-10-23)13-14-3-1-6-17(21)11-14/h1-6,11-12,18,24H,7-10,13H2
• InChIKey: VUVYYKWBWRJPCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-hydroxyethan-1-one
• IUPAC传统名: 2-(3-chlorophenyl)-1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-hydroxyethanone
• 别名: 1-(3-chlorophenyl)-2-[4-(3-fluorobenzyl)-1-piperazinyl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.367827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1130412
• LogD (pH = 7.4): 2.8305376
• Log P: 2.8545845
• 摩尔折射率: 96.0033 cm^3
• 极化性: 36.97417 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.32
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4