2-{4-[(2-chloro-4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 412304
• 分子式: C19H24ClFN2O2
• 平均质量: 366.8574632
• 单一同位素质量: 366.15103392
• SMILES: N1(C(CN(Cc2c(cc(cc2)F)Cl)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H24ClFN2O2/c1-14-2-5-18(25-14)13-23-8-7-22(12-17(23)6-9-24)11-15-3-4-16(21)10-19(15)20/h2-5,10,17,24H,6-9,11-13H2,1H3
• InChIKey: CSQYUEMQVLZHLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-chloro-4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-chloro-4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-(2-chloro-4-fluorobenzyl)-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7484656
• LogD (pH = 7.4): 2.4516232
• Log P: 2.9224145
• 摩尔折射率: 98.6531 cm^3
• 极化性: 37.77561 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.31
• LOG S: -2.36
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6