1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]-4-phenylpiperidin-4-ol

• ChemBase ID: 614500
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N1CCC(CC1)(c1ccccc1)O
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCC1)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C22H30N4O2/c27-21(20-17-26(24-23-20)14-11-18-7-3-1-4-8-18)25-15-12-22(28,13-16-25)19-9-5-2-6-10-19/h2,5-6,9-10,17-18,28H,1,3-4,7-8,11-16H2
• InChIKey: BUFBRCAXDGYLGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]-4-phenylpiperidin-4-ol
• IUPAC Traditional name: 1-[1-(2-cyclohexylethyl)-1,2,3-triazole-4-carbonyl]-4-phenylpiperidin-4-ol
• Synonyms: 1-{[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-phenyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.99743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1512723
• LogD (pH = 7.4): 3.1512723
• Log P: 3.1512723
• Molar Refractivity: 120.4677 cm^3
• Polarizability: 41.716995 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.54
• LOG S: -6.01
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5