2-ethoxy-6-({3-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 690470
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: c1(nnn(c1)C1CN(Cc2c(c(OCC)ccc2)O)CCC1)C(=O)N1CCCCC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)n1nnc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H31N5O3/c1-2-30-20-10-6-8-17(21(20)28)14-25-11-7-9-18(15-25)27-16-19(23-24-27)22(29)26-12-4-3-5-13-26/h6,8,10,16,18,28H,2-5,7,9,11-15H2,1H3
• InChIKey: URSPQZHHHNHCCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-6-({3-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 2-ethoxy-6-({3-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)phenol
• Synonyms: 2-ethoxy-6-({3-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.352821
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.21172504
• LogD (pH = 7.4): 1.525319
• Log P: 2.2772996
• Molar Refractivity: 126.9958 cm^3
• Polarizability: 43.924763 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: 1.75
• LOG S: -4.11
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4