4-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 468247
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: N1(CC(c2ccc(C(=O)O)cc2)CCC1)Cc1ncccn1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1ncccn1
• InChI: InChI=1S/C17H19N3O2/c21-17(22)14-6-4-13(5-7-14)15-3-1-10-20(11-15)12-16-18-8-2-9-19-16/h2,4-9,15H,1,3,10-12H2,(H,21,22)
• InChIKey: WARXIDXINJFIAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]benzoic acid
• 别名: 4-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.907063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28582108
• LogD (pH = 7.4): -0.65825695
• Log P: -0.29889947
• 摩尔折射率: 84.7405 cm^3
• 极化性: 32.222385 Å^3
• 极化表面积: 66.32 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: 2.41
• LOG S: -3.43
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4