{3-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}(naphthalen-2-ylmethyl)amine

• ChemBase ID: 645815
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(nnn(c1)CCCNCc1cc2c(cc1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)CCCNCc1ccc2c(c1)cccc2)N1CCOCC1
• InChI: InChI=1S/C21H25N5O2/c27-21(25-10-12-28-13-11-25)20-16-26(24-23-20)9-3-8-22-15-17-6-7-18-4-1-2-5-19(18)14-17/h1-2,4-7,14,16,22H,3,8-13,15H2
• InChIKey: ZQLJXUUODBPGRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}(naphthalen-2-ylmethyl)amine
• IUPAC Traditional name: {3-[4-(morpholine-4-carbonyl)-1,2,3-triazol-1-yl]propyl}(naphthalen-2-ylmethyl)amine
• Synonyms: 3-[4-(4-morpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]-N-(2-naphthylmethyl)-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3134089
• LogD (pH = 7.4): -0.48044655
• Log P: 1.8950785
• Molar Refractivity: 119.5453 cm^3
• Polarizability: 42.336006 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.73
• LOG S: -3.58
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7