4-(4-fluoro-2-methylphenoxy)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid

• ChemBase编号: 749805
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: C1(Oc2c(cc(cc2)F)C)(C(=O)O)CCN(c2nnc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)(Oc1ccc(cc1C)F)C(=O)O
• InChI: InChI=1S/C18H20FN3O3/c1-12-11-14(19)4-5-15(12)25-18(17(23)24)7-9-22(10-8-18)16-6-3-13(2)20-21-16/h3-6,11H,7-10H2,1-2H3,(H,23,24)
• InChIKey: ODTCPTCVDNBUAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluoro-2-methylphenoxy)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-fluoro-2-methylphenoxy)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid
• 别名: 4-(4-fluoro-2-methylphenoxy)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3602922
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5252771
• LogD (pH = 7.4): -0.77321637
• Log P: 1.4002619
• 摩尔折射率: 92.4642 cm^3
• 极化性: 34.05117 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: 2.29
• LOG S: -3.28
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4