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

• ChemBase ID: 865839
• Molecular Formular: C15H20N6O2
• Molecular Mass: 316.3583
• Monoisotopic Mass: 316.16477391
• SMILES: n1nc(cn1CC1CN(c2nccnc2)CCC1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nnn(c1)CC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C15H20N6O2/c22-15(23)4-3-13-11-21(19-18-13)10-12-2-1-7-20(9-12)14-8-16-5-6-17-14/h5-6,8,11-12H,1-4,7,9-10H2,(H,22,23)
• InChIKey: KKBMIAYSOMSWPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9032462
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.0516495
• LogD (pH = 7.4): -2.6587355
• Log P: 0.5556594
• Molar Refractivity: 95.4717 cm^3
• Polarizability: 31.5486 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.08
• LOG S: -2.49
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 6