{1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]piperidin-2-yl}methanol

• ChemBase ID: 587191
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(nc(c2cc(OC)ccc2)cnn1)N1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1c1nncc(n1)c1cccc(c1)OC
• InChI: InChI=1S/C16H20N4O2/c1-22-14-7-4-5-12(9-14)15-10-17-19-16(18-15)20-8-3-2-6-13(20)11-21/h4-5,7,9-10,13,21H,2-3,6,8,11H2,1H3
• InChIKey: YJDGXLHHNHKXKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]piperidin-2-yl}methanol
• IUPAC Traditional name: {1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]piperidin-2-yl}methanol
• Synonyms: {1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-2-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094053
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9521574
• LogD (pH = 7.4): 1.9522301
• Log P: 1.952231
• Molar Refractivity: 86.2921 cm^3
• Polarizability: 33.20457 Å^3
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.34
• LOG S: -3.11
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 3