2-{4-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase ID: 545379
• Molecular Formular: C15H24N6O2
• Molecular Mass: 320.39006
• Monoisotopic Mass: 320.19607404
• SMILES: c1(C(=O)N2[C@H](C(=O)N3CCCCC3)CCC2)nnn(c1)CCN
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCC[C@H]1C(=O)N1CCCCC1
• InChI: InChI=1S/C15H24N6O2/c16-6-10-20-11-12(17-18-20)14(22)21-9-4-5-13(21)15(23)19-7-2-1-3-8-19/h11,13H,1-10,16H2/t13-/m0/s1
• InChIKey: BKJKJSYXWYZUAB-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• Synonyms: 2-(4-{[(2S)-2-(piperidin-1-ylcarbonyl)pyrrolidin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.018631
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5063944
• LogD (pH = 7.4): -2.6786497
• Log P: -0.5063983
• Molar Refractivity: 96.8965 cm^3
• Polarizability: 32.46712 Å^3
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -2.22
• LOG S: -0.95
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 4