1-({1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperidin-3-ol

• ChemBase ID: 677055
• Molecular Formular: C19H29N7O
• Molecular Mass: 371.47986
• Monoisotopic Mass: 371.24335858
• SMILES: n1n(cc(n1)CN1CC(O)CCC1)C1CCN(c2nc(cc(n2)C)C)CC1
• Canonical SMILES: OC1CCCN(C1)Cc1nnn(c1)C1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C19H29N7O/c1-14-10-15(2)21-19(20-14)25-8-5-17(6-9-25)26-12-16(22-23-26)11-24-7-3-4-18(27)13-24/h10,12,17-18,27H,3-9,11,13H2,1-2H3
• InChIKey: XCMCUELVQAGCJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperidin-3-ol
• IUPAC Traditional name: 1-({1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)piperidin-3-ol
• Synonyms: 1-({1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885758
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.61733085
• LogD (pH = 7.4): 0.6683209
• Log P: 0.75450355
• Molar Refractivity: 116.5853 cm^3
• Polarizability: 39.61086 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.7
• LOG S: -1.5
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 4