4-[1-(1-{[3-(4-chlorophenoxy)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]morpholine

• ChemBase ID: 599891
• Molecular Formular: C25H28ClN5O3
• Molecular Mass: 481.97452
• Monoisotopic Mass: 481.18806746
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(Oc3ccc(Cl)cc3)ccc2)CC1)C(=O)N1CCOCC1
• Canonical SMILES: Clc1ccc(cc1)Oc1cccc(c1)CN1CCC(CC1)n1nnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H28ClN5O3/c26-20-4-6-22(7-5-20)34-23-3-1-2-19(16-23)17-29-10-8-21(9-11-29)31-18-24(27-28-31)25(32)30-12-14-33-15-13-30/h1-7,16,18,21H,8-15,17H2
• InChIKey: UQNVFMKATCVYTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(1-{[3-(4-chlorophenoxy)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]morpholine
• IUPAC Traditional name: 4-[1-(1-{[3-(4-chlorophenoxy)phenyl]methyl}piperidin-4-yl)-1,2,3-triazole-4-carbonyl]morpholine
• Synonyms: 4-[(1-{1-[3-(4-chlorophenoxy)benzyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)carbonyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7091681
• LogD (pH = 7.4): 2.4832914
• Log P: 3.3411834
• Molar Refractivity: 142.002 cm^3
• Polarizability: 50.003635 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.34
• LOG S: -4.14
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 6