{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase ID: 576332
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: c1(ncnn1CC)CN1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C16H23N5O/c1-2-21-15(18-12-19-21)11-20-9-6-13(7-10-20)16(22)14-5-3-4-8-17-14/h3-5,8,12-13,16,22H,2,6-7,9-11H2,1H3
• InChIKey: RRAGEIMTOPRRIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC Traditional name: {1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol
• Synonyms: {1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5520525
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.40198687
• LogD (pH = 7.4): 0.6132933
• Log P: 0.6648466
• Molar Refractivity: 96.9749 cm^3
• Polarizability: 32.85584 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.17
• LOG S: -0.55
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5