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

• ChemBase ID: 506627
• Molecular Formular: C19H29N7O
• Molecular Mass: 371.47986
• Monoisotopic Mass: 371.24335858
• SMILES: n1nc(cn1CC1CCN(c2nc(ncc2)C)CC1)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)Cc1nnn(c1)CC1CCN(CC1)c1ccnc(n1)C
• InChI: InChI=1S/C19H29N7O/c1-15-20-7-4-19(21-15)25-9-5-16(6-10-25)11-26-13-17(22-23-26)12-24-8-2-3-18(27)14-24/h4,7,13,16,18,27H,2-3,5-6,8-12,14H2,1H3
• InChIKey: RTTBJADJDFUJRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-{[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperidin-3-ol
• IUPAC Traditional name: 1-[(1-{[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]piperidin-3-ol
• Synonyms: 1-[(1-{[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]methyl}-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): -0.87147844
• LogD (pH = 7.4): 1.1769006
• Log P: 1.3141079
• Molar Refractivity: 117.2122 cm^3
• Polarizability: 39.68457 Å^3
• Polar Surface Area: 83.2 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: 0.82
• LOG S: -1.6
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 5