N-(naphthalen-2-yl)-4-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase ID: 518079
• Molecular Formular: C23H22N6O
• Molecular Mass: 398.46038
• Monoisotopic Mass: 398.18550935
• SMILES: n1n(cc(n1)c1cnccc1)C1CCN(C(=O)Nc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1cccnc1)Nc1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H22N6O/c30-23(25-20-8-7-17-4-1-2-5-18(17)14-20)28-12-9-21(10-13-28)29-16-22(26-27-29)19-6-3-11-24-15-19/h1-8,11,14-16,21H,9-10,12-13H2,(H,25,30)
• InChIKey: LUCRGZVTHWJBQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(naphthalen-2-yl)-4-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(naphthalen-2-yl)-4-[4-(pyridin-3-yl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• Synonyms: N-2-naphthyl-4-(4-pyridin-3-yl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.264362
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.972137
• LogD (pH = 7.4): 2.9863243
• Log P: 2.9865096
• Molar Refractivity: 127.23 cm^3
• Polarizability: 46.104103 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -3.77
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3