N-[(1S)-1-cyclohexylethyl]-4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase ID: 693466
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: n1n(cc(n1)CO)C1CCN(C(=O)N[C@H](C2CCCCC2)C)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)C(=O)N[C@H](C1CCCCC1)C
• InChI: InChI=1S/C17H29N5O2/c1-13(14-5-3-2-4-6-14)18-17(24)21-9-7-16(8-10-21)22-11-15(12-23)19-20-22/h11,13-14,16,23H,2-10,12H2,1H3,(H,18,24)/t13-/m0/s1
• InChIKey: AHZOATFBUYTICL-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-1-cyclohexylethyl]-4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-[(1S)-1-cyclohexylethyl]-4-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• Synonyms: N-[(1S)-1-cyclohexylethyl]-4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.869704
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0090398
• LogD (pH = 7.4): 1.0090413
• Log P: 1.0090414
• Molar Refractivity: 103.0716 cm^3
• Polarizability: 35.416092 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.69
• LOG S: -2.23
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4