1-(4-{[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)propan-1-one

• ChemBase ID: 859687
• Molecular Formular: C18H30N4O
• Molecular Mass: 318.457
• Monoisotopic Mass: 318.2419616
• SMILES: n1nc(cn1CC1CCN(C(=O)CC)CC1)CC1CCCCC1
• Canonical SMILES: CCC(=O)N1CCC(CC1)Cn1nnc(c1)CC1CCCCC1
• InChI: InChI=1S/C18H30N4O/c1-2-18(23)21-10-8-16(9-11-21)13-22-14-17(19-20-22)12-15-6-4-3-5-7-15/h14-16H,2-13H2,1H3
• InChIKey: KBHAMAUUTYZCLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 1-(4-{[4-(cyclohexylmethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)propan-1-one
• Synonyms: 4-{[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-propionylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8685362
• LogD (pH = 7.4): 2.868541
• Log P: 2.868541
• Molar Refractivity: 102.8544 cm^3
• Polarizability: 35.319366 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.19
• LOG S: -3.4
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5