4-{4-[(4-chloro-3-fluorophenyl)methyl]piperazin-1-yl}-5,6-dimethylpyrimidine

• ChemBase编号: 493051
• 分子式: C17H20ClFN4
• 平均质量: 334.8189032
• 单一同位素质量: 334.13605256
• SMILES: c1(c(c(ncn1)C)C)N1CCN(Cc2cc(c(cc2)Cl)F)CC1
• Canonical SMILES: Clc1ccc(cc1F)CN1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C17H20ClFN4/c1-12-13(2)20-11-21-17(12)23-7-5-22(6-8-23)10-14-3-4-15(18)16(19)9-14/h3-4,9,11H,5-8,10H2,1-2H3
• InChIKey: XIXDVSKHQTXDBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-chloro-3-fluorophenyl)methyl]piperazin-1-yl}-5,6-dimethylpyrimidine
• IUPAC传统名: 4-{4-[(4-chloro-3-fluorophenyl)methyl]piperazin-1-yl}-5,6-dimethylpyrimidine
• 别名: 4-[4-(4-chloro-3-fluorobenzyl)piperazin-1-yl]-5,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5496643
• LogD (pH = 7.4): 3.6802375
• Log P: 3.7153678
• 摩尔折射率: 92.781 cm^3
• 极化性: 34.36574 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.39
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3