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

• ChemBase ID: 320802
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: c1(nnn(c1)C1CN(Cc2c(cc(cc2)OC)O)CCC1)C(=O)N1CCCCC1
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCCC(C1)n1nnc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H29N5O3/c1-29-18-8-7-16(20(27)12-18)13-24-9-5-6-17(14-24)26-15-19(22-23-26)21(28)25-10-3-2-4-11-25/h7-8,12,15,17,27H,2-6,9-11,13-14H2,1H3
• InChIKey: NNVHJQAHOMSYHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-({3-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 5-methoxy-2-({3-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)phenol
• Synonyms: 5-methoxy-2-({3-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.078979
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5454687
• LogD (pH = 7.4): 1.1646757
• Log P: 1.6466525
• Molar Refractivity: 122.2472 cm^3
• Polarizability: 42.086967 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.47
• LOG S: -3.64
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4