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

• ChemBase编号: 678549
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c(C2CCN(Cc3ccc(OCC(=O)O)cc3)CC2)ccnc1C
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1CCC(CC1)c1ccnc(n1)C
• InChI: InChI=1S/C19H23N3O3/c1-14-20-9-6-18(21-14)16-7-10-22(11-8-16)12-15-2-4-17(5-3-15)25-13-19(23)24/h2-6,9,16H,7-8,10-13H2,1H3,(H,23,24)
• InChIKey: JJKDOFDRSDWVTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3218274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.69724804
• LogD (pH = 7.4): -0.7202035
• Log P: -0.69630927
• 摩尔折射率: 94.8249 cm^3
• 极化性: 36.53893 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: 0.69
• LOG S: -4.35
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6