1-(cyclohex-3-en-1-ylmethyl)-4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

• ChemBase ID: 532216
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: n1nc(cn1CC1CCN(CC2CC=CCC2)CC1)COC
• Canonical SMILES: COCc1nnn(c1)CC1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C17H28N4O/c1-22-14-17-13-21(19-18-17)12-16-7-9-20(10-8-16)11-15-5-3-2-4-6-15/h2-3,13,15-16H,4-12,14H2,1H3
• InChIKey: NULVJTGHTDNJKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohex-3-en-1-ylmethyl)-4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC Traditional name: 1-(cyclohex-3-en-1-ylmethyl)-4-{[4-(methoxymethyl)-1,2,3-triazol-1-yl]methyl}piperidine
• Synonyms: 1-(3-cyclohexen-1-ylmethyl)-4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2601849
• LogD (pH = 7.4): -0.5438173
• Log P: 2.2172472
• Molar Refractivity: 101.494 cm^3
• Polarizability: 34.316505 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.92
• LOG S: -2.05
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6