4-(1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 716745
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(ncc(CN2CC(c3ccc(C(=O)O)cc3)CCC2)cn1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)CN1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C19H24N4O2/c1-22(2)19-20-10-14(11-21-19)12-23-9-3-4-17(13-23)15-5-7-16(8-6-15)18(24)25/h5-8,10-11,17H,3-4,9,12-13H2,1-2H3,(H,24,25)
• InChIKey: ZMHFKALJKYSMRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-(1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)benzoic acid
• 别名: 4-(1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9131117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.052909058
• LogD (pH = 7.4): 0.041361567
• Log P: 0.058607284
• 摩尔折射率: 99.6044 cm^3
• 极化性: 37.044285 Å^3
• 极化表面积: 69.56 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: 2.78
• LOG S: -4.06
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5