4-(3-fluorophenoxy)-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 339398
• 分子式: C17H18FN3O4
• 平均质量: 347.3409232
• 单一同位素质量: 347.12813429
• SMILES: n1c(N2CCC(C(=O)O)(Oc3cc(F)ccc3)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)(Oc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C17H18FN3O4/c1-24-14-5-8-19-16(20-14)21-9-6-17(7-10-21,15(22)23)25-13-4-2-3-12(18)11-13/h2-5,8,11H,6-7,9-10H2,1H3,(H,22,23)
• InChIKey: DZVQNXAXHRSDPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxy)-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-fluorophenoxy)-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(3-fluorophenoxy)-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.091168
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5576712
• LogD (pH = 7.4): -0.6487752
• Log P: 1.3735018
• 摩尔折射率: 88.1986 cm^3
• 极化性: 33.09286 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: 3.65
• LOG S: -4.46
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5