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

• ChemBase ID: 711438
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: c1(nnn(c1)CC1CCN(c2nc(ccn2)OC)CC1)C(O)(C)C
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)Cn1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C16H24N6O2/c1-16(2,23)13-11-22(20-19-13)10-12-5-8-21(9-6-12)15-17-7-4-14(18-15)24-3/h4,7,11-12,23H,5-6,8-10H2,1-3H3
• InChIKey: FVVLZSOVMJAODN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.692929
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.8563508
• LogD (pH = 7.4): 1.9058
• Log P: 1.9064713
• Molar Refractivity: 102.9739 cm^3
• Polarizability: 34.15133 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.17
• LOG S: -2.62
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 5