N-(naphthalen-1-ylmethyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 791283
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1cccc2c1cccc2
• InChI: InChI=1S/C20H23N5O/c26-20(19-14-25(24-23-19)13-15-5-4-10-21-11-15)22-12-17-8-3-7-16-6-1-2-9-18(16)17/h1-3,6-9,14-15,21H,4-5,10-13H2,(H,22,26)
• InChIKey: BOQRKIZSHGRZIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(naphthalen-1-ylmethyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(naphthalen-1-ylmethyl)-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(1-naphthylmethyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.698818
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.89073455
• LogD (pH = 7.4): -0.4189117
• Log P: 2.1849284
• Molar Refractivity: 112.8599 cm^3
• Polarizability: 39.81266 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.09
• LOG S: -3.53
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5