3-{1-[5-(naphthalen-1-yl)-1,2,4-triazin-3-yl]piperidin-3-yl}propan-1-ol

• ChemBase ID: 561951
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(nc(c2c3c(ccc2)cccc3)cnn1)N1CC(CCC1)CCCO
• Canonical SMILES: OCCCC1CCCN(C1)c1nncc(n1)c1cccc2c1cccc2
• InChI: InChI=1S/C21H24N4O/c26-13-5-7-16-6-4-12-25(15-16)21-23-20(14-22-24-21)19-11-3-9-17-8-1-2-10-18(17)19/h1-3,8-11,14,16,26H,4-7,12-13,15H2
• InChIKey: VDRYNRXMGWDZHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[5-(naphthalen-1-yl)-1,2,4-triazin-3-yl]piperidin-3-yl}propan-1-ol
• IUPAC Traditional name: 3-{1-[5-(naphthalen-1-yl)-1,2,4-triazin-3-yl]piperidin-3-yl}propan-1-ol
• Synonyms: 3-{1-[5-(1-naphthyl)-1,2,4-triazin-3-yl]-3-piperidinyl}-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.785685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5470748
• LogD (pH = 7.4): 3.5471447
• Log P: 3.5471456
• Molar Refractivity: 105.9189 cm^3
• Polarizability: 41.95036 Å^3
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.87
• LOG S: -5.3
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 5