2-(4-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 316569
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(ncncc1C)C1CCN(Cc2ccc(OCC(=O)O)cc2)CC1
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1CCC(CC1)c1ncncc1C
• InChI: InChI=1S/C19H23N3O3/c1-14-10-20-13-21-19(14)16-6-8-22(9-7-16)11-15-2-4-17(5-3-15)25-12-18(23)24/h2-5,10,13,16H,6-9,11-12H2,1H3,(H,23,24)
• InChIKey: YJRYBGCGUJIURI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}phenoxyacetic acid
• 别名: (4-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.203671
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.50581664
• LogD (pH = 7.4): -0.53545
• Log P: -0.5054791
• 摩尔折射率: 95.2417 cm^3
• 极化性: 36.539196 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -4.5
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6