1-(6-ethylpyrimidin-4-yl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 382374
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: C1(C(=O)O)(Oc2c(F)cccc2)CCN(c2cc(ncn2)CC)CC1
• Canonical SMILES: CCc1ncnc(c1)N1CCC(CC1)(Oc1ccccc1F)C(=O)O
• InChI: InChI=1S/C18H20FN3O3/c1-2-13-11-16(21-12-20-13)22-9-7-18(8-10-22,17(23)24)25-15-6-4-3-5-14(15)19/h3-6,11-12H,2,7-10H2,1H3,(H,23,24)
• InChIKey: QJFRJWSZXTYZBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethylpyrimidin-4-yl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(6-ethylpyrimidin-4-yl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-(6-ethylpyrimidin-4-yl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3122773
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9145014
• LogD (pH = 7.4): -0.18923932
• Log P: 1.0241048
• 摩尔折射率: 91.0078 cm^3
• 极化性: 34.11402 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.48
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5