1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-3-propoxypiperidine

• ChemBase ID: 356193
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C18H30N4O2/c1-2-11-24-16-9-6-10-21(13-16)18(23)17-14-22(20-19-17)12-15-7-4-3-5-8-15/h14-16H,2-13H2,1H3
• InChIKey: YUIMKTDTVPNIDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-3-propoxypiperidine
• IUPAC Traditional name: 1-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]-3-propoxypiperidine
• Synonyms: 1-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-propoxypiperidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1162753
• LogD (pH = 7.4): 3.1162753
• Log P: 3.1162755
• Molar Refractivity: 105.0905 cm^3
• Polarizability: 35.8988 Å^3
• Polar Surface Area: 60.25 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 2.85
• LOG S: -4.13
• Polar Surface Area: 60.25 Å^2