3-{1-[1-(pyrimidin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propanoic acid

• ChemBase ID: 465292
• Molecular Formular: C14H18N6O2
• Molecular Mass: 302.33172
• Monoisotopic Mass: 302.14912385
• SMILES: n1n(cc(n1)CCC(=O)O)C1CCN(c2ncccn2)CC1
• Canonical SMILES: OC(=O)CCc1nnn(c1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C14H18N6O2/c21-13(22)3-2-11-10-20(18-17-11)12-4-8-19(9-5-12)14-15-6-1-7-16-14/h1,6-7,10,12H,2-5,8-9H2,(H,21,22)
• InChIKey: NGDSKQQXEXCUPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(pyrimidin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propanoic acid
• IUPAC Traditional name: 3-{1-[1-(pyrimidin-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}propanoic acid
• Synonyms: 3-{1-[1-(2-pyrimidinyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1034694
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.8214696
• LogD (pH = 7.4): -2.484678
• Log P: 0.30433008
• Molar Refractivity: 91.3631 cm^3
• Polarizability: 29.723223 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.54
• LOG S: -1.86
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 5