3-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 383919
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(c1cc(CN2CCC(c3ncncc3C)CC2)ccc1)O
• Canonical SMILES: Cc1cncnc1C1CCN(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H21N3O2/c1-13-10-19-12-20-17(13)15-5-7-21(8-6-15)11-14-3-2-4-16(9-14)18(22)23/h2-4,9-10,12,15H,5-8,11H2,1H3,(H,22,23)
• InChIKey: IHVOVRWNVDBBJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}benzoic acid
• 别名: 3-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5644395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16586311
• LogD (pH = 7.4): -0.18378055
• Log P: -0.16364251
• 摩尔折射率: 89.9501 cm^3
• 极化性: 33.98537 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: 1.42
• LOG S: -2.68
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4