3-{2-amino-4-[4-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidin-5-yl}propanoic acid

• ChemBase编号: 536912
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1CCC(CC1)Oc1ccc(cc1)F)N
• InChI: InChI=1S/C19H23FN4O3/c1-12-16(6-7-17(25)26)18(23-19(21)22-12)24-10-8-15(9-11-24)27-14-4-2-13(20)3-5-14/h2-5,15H,6-11H2,1H3,(H,25,26)(H2,21,22,23)
• InChIKey: FTYCQFFAQNAXBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-amino-4-[4-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidin-5-yl}propanoic acid
• IUPAC传统名: 3-{2-amino-4-[4-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidin-5-yl}propanoic acid
• 别名: 3-{2-amino-4-[4-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidin-5-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9967194
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.45805714
• LogD (pH = 7.4): 0.33421835
• Log P: 0.4485216
• 摩尔折射率: 100.8115 cm^3
• 极化性: 37.102345 Å^3
• 极化表面积: 101.57 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: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.63
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 6