3-[3-(methoxymethyl)piperidin-1-yl]-5-(naphthalen-1-yl)-1,2,4-triazine

• ChemBase ID: 408952
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: c1(nc(c2c3c(ccc2)cccc3)cnn1)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)c1nncc(n1)c1cccc2c1cccc2
• InChI: InChI=1S/C20H22N4O/c1-25-14-15-6-5-11-24(13-15)20-22-19(12-21-23-20)18-10-4-8-16-7-2-3-9-17(16)18/h2-4,7-10,12,15H,5-6,11,13-14H2,1H3
• InChIKey: QIVBYLOKKHXNLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(methoxymethyl)piperidin-1-yl]-5-(naphthalen-1-yl)-1,2,4-triazine
• IUPAC Traditional name: 3-[3-(methoxymethyl)piperidin-1-yl]-5-(naphthalen-1-yl)-1,2,4-triazine
• Synonyms: 3-[3-(methoxymethyl)-1-piperidinyl]-5-(1-naphthyl)-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3426208
• LogD (pH = 7.4): 3.3426905
• Log P: 3.3426914
• Molar Refractivity: 101.3693 cm^3
• Polarizability: 40.179558 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.39
• LOG S: -4.64
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 3