3-{1-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-1-ol

• ChemBase ID: 480886
• Molecular Formular: C15H22N6O2
• Molecular Mass: 318.37418
• Monoisotopic Mass: 318.18042397
• SMILES: n1n(cc(n1)CCCO)C1CCN(c2nc(ccn2)OC)CC1
• Canonical SMILES: OCCCc1nnn(c1)C1CCN(CC1)c1nccc(n1)OC
• InChI: InChI=1S/C15H22N6O2/c1-23-14-4-7-16-15(17-14)20-8-5-13(6-9-20)21-11-12(18-19-21)3-2-10-22/h4,7,11,13,22H,2-3,5-6,8-10H2,1H3
• InChIKey: ZPMXPDYLGYUXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-1-ol
• IUPAC Traditional name: 3-{1-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-1-ol
• Synonyms: 3-{1-[1-(4-methoxy-2-pyrimidinyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.960429
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.92001635
• LogD (pH = 7.4): 0.969345
• Log P: 0.97001433
• Molar Refractivity: 98.4031 cm^3
• Polarizability: 32.25029 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.22
• LOG S: -3.02
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 6