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

• ChemBase ID: 741548
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c(cc2)O)OCC)CC1)C(=O)N1CCCCC1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC(CC1)n1nnc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H31N5O3/c1-2-30-21-14-17(6-7-20(21)28)15-25-12-8-18(9-13-25)27-16-19(23-24-27)22(29)26-10-4-3-5-11-26/h6-7,14,16,18,28H,2-5,8-13,15H2,1H3
• InChIKey: QUAUSOWCBGOBEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.921629
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.24612567
• LogD (pH = 7.4): 1.5142357
• Log P: 2.11138
• Molar Refractivity: 127.2166 cm^3
• Polarizability: 43.924583 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.13
• LOG S: -4.28
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4