2-methoxy-N-[3-(4-{[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase ID: 580216
• Molecular Formular: C28H30N6O2
• Molecular Mass: 482.5768
• Monoisotopic Mass: 482.24302423
• SMILES: n1(nc(cn1)CNC1CCN(c2cc(NC(=O)c3c(OC)cccc3)ccc2)CC1)c1ccccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)NCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C28H30N6O2/c1-36-27-13-6-5-12-26(27)28(35)31-22-8-7-11-25(18-22)33-16-14-21(15-17-33)29-19-23-20-30-34(32-23)24-9-3-2-4-10-24/h2-13,18,20-21,29H,14-17,19H2,1H3,(H,31,35)
• InChIKey: OTYRXXZQKMZGNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[3-(4-{[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC Traditional name: 2-methoxy-N-[3-(4-{[(2-phenyl-1,2,3-triazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• Synonyms: 2-methoxy-N-[3-(4-{[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}-1-piperidinyl)phenyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.98244
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3358568
• LogD (pH = 7.4): 3.1112063
• Log P: 3.8122
• Molar Refractivity: 154.3397 cm^3
• Polarizability: 54.226368 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.42
• LOG S: -6.58
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 7