3-chloro-4-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)phenol

• ChemBase编号: 787270
• 分子式: C18H20ClFN2O
• 平均质量: 334.8156032
• 单一同位素质量: 334.12481917
• SMILES: c1(c(cc(cc1)O)Cl)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Oc1ccc(c(c1)Cl)CN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H20ClFN2O/c19-18-11-17(23)5-4-15(18)13-22-8-6-21(7-9-22)12-14-2-1-3-16(20)10-14/h1-5,10-11,23H,6-9,12-13H2
• InChIKey: OUTFXXZCNQJZSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)phenol
• IUPAC传统名: 3-chloro-4-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)phenol
• 别名: 3-chloro-4-{[4-(3-fluorobenzyl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.774993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0424237
• LogD (pH = 7.4): 3.614187
• Log P: 3.7643428
• 摩尔折射率: 92.2655 cm^3
• 极化性: 35.417534 Å^3
• 极化表面积: 26.71 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: 2.69
• LOG S: -2.35
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4