1-[(diethylcarbamoyl)methyl]-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 625814
• Molecular Formular: C15H26N6O3
• Molecular Mass: 338.40534
• Monoisotopic Mass: 338.20663872
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NC[C@@H]1CCNC[C@H]1O)CC
• InChI: InChI=1S/C15H26N6O3/c1-3-20(4-2)14(23)10-21-9-12(18-19-21)15(24)17-7-11-5-6-16-8-13(11)22/h9,11,13,16,22H,3-8,10H2,1-2H3,(H,17,24)/t11-,13+/m0/s1
• InChIKey: AZFKKEWTLDCFMS-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(diethylcarbamoyl)methyl]-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(diethylcarbamoyl)methyl]-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[2-(diethylamino)-2-oxoethyl]-N-{[(3S*,4S*)-3-hydroxy-4-piperidinyl]methyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.711613
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.7768755
• LogD (pH = 7.4): -3.6206837
• Log P: -1.6165825
• Molar Refractivity: 100.356 cm^3
• Polarizability: 33.920906 Å^3
• Polar Surface Area: 112.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -2.3
• LOG S: -1.01
• Polar Surface Area: 112.38 Å^2
• Rotatable Bonds: 7