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

• ChemBase ID: 825663
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: C(=O)(Nc1sccc1)N1CC(Cn2nnc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nnn(c1)CC1CCCN(C1)C(=O)Nc1cccs1
• InChI: InChI=1S/C16H21N5O3S/c22-15(23)6-5-13-11-21(19-18-13)10-12-3-1-7-20(9-12)16(24)17-14-4-2-8-25-14/h2,4,8,11-12H,1,3,5-7,9-10H2,(H,17,24)(H,22,23)
• InChIKey: RJMCAJFEEGCOKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-({1-[(thiophen-2-yl)carbamoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]propanoic acid
• IUPAC Traditional name: 3-[1-({1-[(thiophen-2-yl)carbamoyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]propanoic acid
• Synonyms: 3-[1-({1-[(2-thienylamino)carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.898563
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.020860521
• LogD (pH = 7.4): -1.6281992
• Log P: 1.5864578
• Molar Refractivity: 104.6422 cm^3
• Polarizability: 35.1742 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.24
• LOG S: -3.36
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 6