4-(2-fluorophenoxy)-1-(4-methylphthalazin-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 843275
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: c1(nnc(c2c1cccc2)C)N1CCC(C(=O)O)(Oc2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1OC1(CCN(CC1)c1nnc(c2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C21H20FN3O3/c1-14-15-6-2-3-7-16(15)19(24-23-14)25-12-10-21(11-13-25,20(26)27)28-18-9-5-4-8-17(18)22/h2-9H,10-13H2,1H3,(H,26,27)
• InChIKey: QLCOEYBTKWJDDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenoxy)-1-(4-methylphthalazin-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluorophenoxy)-1-(4-methylphthalazin-1-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-fluorophenoxy)-1-(4-methylphthalazin-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5134122
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1059084
• LogD (pH = 7.4): -0.25270656
• Log P: 1.7080908
• 摩尔折射率: 103.8732 cm^3
• 极化性: 39.717583 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.09
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4