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

• ChemBase ID: 527060
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1c(nncc1c1ccc(cc1)OC)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNc1nncc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C18H25N5O2/c1-25-16-7-5-14(6-8-16)17-12-20-22-18(21-17)19-9-11-23-10-3-2-4-15(23)13-24/h5-8,12,15,24H,2-4,9-11,13H2,1H3,(H,19,21,22)
• InChIKey: QSPDDQKAUOCYOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.485221
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4266987
• LogD (pH = 7.4): 0.34154603
• Log P: 1.3356098
• Molar Refractivity: 100.0764 cm^3
• Polarizability: 38.413033 Å^3
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.85
• LOG S: -2.39
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 6