4-(3-fluorophenoxy)-1-(6-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 714953
• 分子式: C17H18FN3O4
• 平均质量: 347.3409232
• 单一同位素质量: 347.12813429
• SMILES: c1(N2CCC(C(=O)O)(Oc3cc(F)ccc3)CC2)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)(Oc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C17H18FN3O4/c1-24-15-10-14(19-11-20-15)21-7-5-17(6-8-21,16(22)23)25-13-4-2-3-12(18)9-13/h2-4,9-11H,5-8H2,1H3,(H,22,23)
• InChIKey: FMJYCXOJIGJRJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxy)-1-(6-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-fluorophenoxy)-1-(6-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(3-fluorophenoxy)-1-(6-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8828292
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.34486842
• LogD (pH = 7.4): -0.74986184
• Log P: 0.92597616
• 摩尔折射率: 88.5661 cm^3
• 极化性: 33.088802 Å^3
• 极化表面积: 84.78 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: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.42
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5