4-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-2-ethyl-1-(propan-2-yl)piperazine

• ChemBase编号: 718224
• 分子式: C17H26ClFN2O
• 平均质量: 328.8525432
• 单一同位素质量: 328.17176936
• SMILES: N1(C(CN(Cc2cc(c(c(c2)Cl)OC)F)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cc(F)c(c(c1)Cl)OC
• InChI: InChI=1S/C17H26ClFN2O/c1-5-14-11-20(6-7-21(14)12(2)3)10-13-8-15(18)17(22-4)16(19)9-13/h8-9,12,14H,5-7,10-11H2,1-4H3
• InChIKey: ODPSNGHFZKCCEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-2-ethyl-1-(propan-2-yl)piperazine
• IUPAC传统名: 4-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-2-ethyl-1-isopropylpiperazine
• 别名: 4-(3-chloro-5-fluoro-4-methoxybenzyl)-2-ethyl-1-isopropylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.79570854
• LogD (pH = 7.4): 2.3154445
• Log P: 4.063318
• 摩尔折射率: 90.2454 cm^3
• 极化性: 35.128788 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.02
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5