1-({1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 445351
• Molecular Formular: C19H25N5O5
• Molecular Mass: 403.4323
• Monoisotopic Mass: 403.18556893
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)C(=O)O)CCC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C19H25N5O5/c25-18(15-8-16(29-13-15)11-22-4-6-28-7-5-22)23-3-1-2-14(9-23)10-24-12-17(19(26)27)20-21-24/h8,12-14H,1-7,9-11H2,(H,26,27)
• InChIKey: GWHKYQUSIIHPJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-({1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-({1-[5-(4-morpholinylmethyl)-3-furoyl]-3-piperidinyl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.023139
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.114537
• LogD (pH = 7.4): -2.9879842
• Log P: -1.9141538
• Molar Refractivity: 115.3227 cm^3
• Polarizability: 39.066196 Å^3
• Polar Surface Area: 113.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -1.01
• LOG S: -2.59
• Polar Surface Area: 113.93 Å^2
• Rotatable Bonds: 6