{1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-2-yl}methanol

• ChemBase ID: 623948
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(C(=O)N2C(CO)CCCC2)nnn(c1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: OCC1CCCCN1C(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C20H22N4O2/c25-14-17-9-3-4-11-24(17)20(26)19-13-23(22-21-19)12-16-8-5-7-15-6-1-2-10-18(15)16/h1-2,5-8,10,13,17,25H,3-4,9,11-12,14H2
• InChIKey: WXOOURZNIIRIHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-2-yl}methanol
• IUPAC Traditional name: {1-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]piperidin-2-yl}methanol
• Synonyms: (1-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6380537
• LogD (pH = 7.4): 2.638054
• Log P: 2.638054
• Molar Refractivity: 110.9855 cm^3
• Polarizability: 38.89524 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -3.96
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4