1-{[4-(2-methylphenyl)phenyl]methyl}-3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

• ChemBase ID: 763836
• Molecular Formular: C27H33N5O
• Molecular Mass: 443.58382
• Monoisotopic Mass: 443.2685107
• SMILES: c1(nnn(c1)CC1CN(Cc2ccc(c3c(C)cccc3)cc2)CCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCN(C1)Cc1ccc(cc1)c1ccccc1C)N1CCCC1
• InChI: InChI=1S/C27H33N5O/c1-21-7-2-3-9-25(21)24-12-10-22(11-13-24)17-30-14-6-8-23(18-30)19-32-20-26(28-29-32)27(33)31-15-4-5-16-31/h2-3,7,9-13,20,23H,4-6,8,14-19H2,1H3
• InChIKey: HQKCXQCRIAOHQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(2-methylphenyl)phenyl]methyl}-3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC Traditional name: 1-{[4-(2-methylphenyl)phenyl]methyl}-3-{[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]methyl}piperidine
• Synonyms: 1-[(2'-methyl-4-biphenylyl)methyl]-3-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2566234
• LogD (pH = 7.4): 2.7765017
• Log P: 4.523954
• Molar Refractivity: 144.3195 cm^3
• Polarizability: 51.67417 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.98
• LOG S: -5.54
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6