N-[(3S,4R)-1-[1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 549639
• Molecular Formular: C17H28N6O2
• Molecular Mass: 348.44322
• Monoisotopic Mass: 348.22737417
• SMILES: c1(nnn(c1)C1CCNCC1)C(=O)N1C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C17H28N6O2/c1-3-4-13-9-22(10-15(13)19-12(2)24)17(25)16-11-23(21-20-16)14-5-7-18-8-6-14/h11,13-15,18H,3-10H2,1-2H3,(H,19,24)/t13-,15-/m1/s1
• InChIKey: GNEWRDAYUSLOAK-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[1-(piperidin-4-yl)-1,2,3-triazole-4-carbonyl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-((3S*,4R*)-1-{[1-(4-piperidinyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-propyl-3-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.204459
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5379474
• LogD (pH = 7.4): -2.9220505
• Log P: -0.3136435
• Molar Refractivity: 105.5532 cm^3
• Polarizability: 36.130142 Å^3
• Polar Surface Area: 92.15 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: -1.58
• LOG S: -1.7
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5