4-[4-(2-fluorophenoxy)piperidin-1-yl]pyrimidine-5-carboxylic acid

• ChemBase编号: 652015
• 分子式: C16H16FN3O3
• 平均质量: 317.3149432
• 单一同位素质量: 317.11756961
• SMILES: c1(c(C(=O)O)cncn1)N1CCC(Oc2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1OC1CCN(CC1)c1ncncc1C(=O)O
• InChI: InChI=1S/C16H16FN3O3/c17-13-3-1-2-4-14(13)23-11-5-7-20(8-6-11)15-12(16(21)22)9-18-10-19-15/h1-4,9-11H,5-8H2,(H,21,22)
• InChIKey: LWWGAMWZZMVFMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-fluorophenoxy)piperidin-1-yl]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-[4-(2-fluorophenoxy)piperidin-1-yl]pyrimidine-5-carboxylic acid
• 别名: 4-[4-(2-fluorophenoxy)piperidin-1-yl]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.467776
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7977326
• LogD (pH = 7.4): -0.71812886
• Log P: 1.1092079
• 摩尔折射率: 82.9212 cm^3
• 极化性: 30.513536 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: 2.31
• LOG S: -4.71
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4