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

• ChemBase ID: 597427
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1c(nncc1c1ccc(cc1)OC)NCCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCNc1nncc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C19H27N5O2/c1-26-17-8-6-15(7-9-17)18-13-21-23-19(22-18)20-10-4-12-24-11-3-2-5-16(24)14-25/h6-9,13,16,25H,2-5,10-12,14H2,1H3,(H,20,22,23)
• InChIKey: WBVWWXKYGIONPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.84454
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7438805
• LogD (pH = 7.4): -0.10076079
• Log P: 1.3955696
• Molar Refractivity: 104.9418 cm^3
• Polarizability: 40.25583 Å^3
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.12
• LOG S: -2.75
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 7