methyl 4-[4-(3-fluoropyridin-4-yl)piperazin-1-yl]benzoate

• ChemBase编号: 593722
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: N1(c2c(F)cncc2)CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)c1ccncc1F
• InChI: InChI=1S/C17H18FN3O2/c1-23-17(22)13-2-4-14(5-3-13)20-8-10-21(11-9-20)16-6-7-19-12-15(16)18/h2-7,12H,8-11H2,1H3
• InChIKey: XVXXOLHLYWJQGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(3-fluoropyridin-4-yl)piperazin-1-yl]benzoate
• IUPAC传统名: methyl 4-[4-(3-fluoropyridin-4-yl)piperazin-1-yl]benzoate
• 别名: methyl 4-[4-(3-fluoro-4-pyridinyl)-1-piperazinyl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0781038
• LogD (pH = 7.4): 2.7147572
• Log P: 2.748036
• 摩尔折射率: 87.12 cm^3
• 极化性: 32.04309 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.99
• LOG S: -4.05
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4