2-{4-[(2-chloro-4-fluorophenyl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 349315
• 分子式: C14H20ClFN2O
• 平均质量: 286.7728032
• 单一同位素质量: 286.12481917
• SMILES: N1(Cc2c(cc(cc2)F)Cl)CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C14H20ClFN2O/c1-17-5-6-18(10-13(17)4-7-19)9-11-2-3-12(16)8-14(11)15/h2-3,8,13,19H,4-7,9-10H2,1H3
• InChIKey: SFKPLDOPQHOBPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-chloro-4-fluorophenyl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-chloro-4-fluorophenyl)methyl]-1-methylpiperazin-2-yl}ethanol
• 别名: 2-[4-(2-chloro-4-fluorobenzyl)-1-methyl-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.63919157
• LogD (pH = 7.4): 1.1337107
• Log P: 1.9381336
• 摩尔折射率: 76.4999 cm^3
• 极化性: 29.547874 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: 2.94
• LOG S: -0.93
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4