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

• ChemBase ID: 670617
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: n1n(cc(n1)CCC(=O)O)C1CCN(C(=O)NC2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)CCC(=O)O)NC1CCCCC1
• InChI: InChI=1S/C17H27N5O3/c23-16(24)7-6-14-12-22(20-19-14)15-8-10-21(11-9-15)17(25)18-13-4-2-1-3-5-13/h12-13,15H,1-11H2,(H,18,25)(H,23,24)
• InChIKey: WAHDADYQZSMGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.041145
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5506434
• LogD (pH = 7.4): -2.2155445
• Log P: 0.9195645
• Molar Refractivity: 103.1131 cm^3
• Polarizability: 35.35879 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.49
• LOG S: -2.17
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 5