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

• ChemBase编号: 358468
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: n1c(C2CCN(Cc3ccc(C(=O)O)cc3)CC2)ccnc1C
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCC(CC1)c1ccnc(n1)C
• InChI: InChI=1S/C18H21N3O2/c1-13-19-9-6-17(20-13)15-7-10-21(11-8-15)12-14-2-4-16(5-3-14)18(22)23/h2-6,9,15H,7-8,10-12H2,1H3,(H,22,23)
• InChIKey: SZMZEXKDVHVYDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7140472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4541778
• LogD (pH = 7.4): -0.46122748
• Log P: -0.45057055
• 摩尔折射率: 89.5333 cm^3
• 极化性: 33.98505 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