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

• ChemBase编号: 651732
• 分子式: C19H20ClFN2O2
• 平均质量: 362.8257032
• 单一同位素质量: 362.11973379
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H20ClFN2O2/c20-17-11-14(4-5-18(17)24)12-19(25)23-8-6-22(7-9-23)13-15-2-1-3-16(21)10-15/h1-5,10-11,24H,6-9,12-13H2
• InChIKey: TVPARIFYTWHKOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}ethanone
• 别名: 2-chloro-4-{2-[4-(3-fluorobenzyl)-1-piperazinyl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 7.944459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3582458
• LogD (pH = 7.4): 3.1188679
• Log P: 3.1313214
• 摩尔折射率: 96.646 cm^3
• 极化性: 36.98288 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: 2.74
• LOG S: -3.6
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4