3-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 318683
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: N1(CC(c2cc(C(=O)O)ccc2)CCC1)Cc1cncnc1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1cncnc1
• InChI: InChI=1S/C17H19N3O2/c21-17(22)15-4-1-3-14(7-15)16-5-2-6-20(11-16)10-13-8-18-12-19-9-13/h1,3-4,7-9,12,16H,2,5-6,10-11H2,(H,21,22)
• InChIKey: AMZBHAGEQZVBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]benzoic acid
• 别名: 3-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.766064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7326696
• LogD (pH = 7.4): -0.75000274
• Log P: -0.7288501
• 摩尔折射率: 85.2298 cm^3
• 极化性: 32.220642 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: 1.38
• LOG S: -2.55
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4