2-ethoxy-4-({3-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 717247
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(cc2)O)OCC)CCC1)C(=O)N1CCCCC1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCCC(C1)n1nnc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H31N5O3/c1-2-30-21-13-17(8-9-20(21)28)14-25-10-6-7-18(15-25)27-16-19(23-24-27)22(29)26-11-4-3-5-12-26/h8-9,13,16,18,28H,2-7,10-12,14-15H2,1H3
• InChIKey: RGXQLLRNBCWXQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-4-({3-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 2-ethoxy-4-({3-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)phenol
• Synonyms: 2-ethoxy-4-({3-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}methyl)phenol

CALCULATED PROPERTIES

JChem

• Log P: 2.6586924
• Molar Refractivity: 126.9958 cm^3
• Polarizability: 43.924534 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.918818
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.47985116
• LogD (pH = 7.4): 2.1830552

供应商提供(Chembridge)

• Log P: 1.75
• LOG S: -4.29
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 1