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

• ChemBase编号: 697233
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: n1c(C2CCN(Cc3cc(C(=O)O)ccc3)CC2)ccnc1C
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H21N3O2/c1-13-19-8-5-17(20-13)15-6-9-21(10-7-15)12-14-3-2-4-16(11-14)18(22)23/h2-5,8,11,15H,6-7,9-10,12H2,1H3,(H,22,23)
• InChIKey: MBGQLKPMQHUJTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.613369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4508908
• LogD (pH = 7.4): -0.46462023
• Log P: -0.448232
• 摩尔折射率: 89.5333 cm^3
• 极化性: 33.985104 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: 1.25
• LOG S: -2.54
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4