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

• ChemBase ID: 523331
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(nnn(c1)C1CN(Cc2c(O)cccc2)CCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1ccccc1O)N1CCCCC1
• InChI: InChI=1S/C20H27N5O2/c26-19-9-3-2-7-16(19)13-23-10-6-8-17(14-23)25-15-18(21-22-25)20(27)24-11-4-1-5-12-24/h2-3,7,9,15,17,26H,1,4-6,8,10-14H2
• InChIKey: CJXCJSCDWZKSIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.2117605
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.61651057
• LogD (pH = 7.4): 1.0207508
• Log P: 1.6893557
• Molar Refractivity: 115.784 cm^3
• Polarizability: 39.55453 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.37
• LOG S: -3.82
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 4