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

• ChemBase ID: 495878
• Molecular Formular: C26H31N5O
• Molecular Mass: 429.55724
• Monoisotopic Mass: 429.25286064
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c3c(C)cccc3)ccc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1cccc(c1)c1ccccc1C)N1CCCC1
• InChI: InChI=1S/C26H31N5O/c1-20-7-2-3-10-24(20)22-9-6-8-21(17-22)18-29-15-11-23(12-16-29)31-19-25(27-28-31)26(32)30-13-4-5-14-30/h2-3,6-10,17,19,23H,4-5,11-16,18H2,1H3
• InChIKey: BETWHJWNLFYMRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.918613
• LogD (pH = 7.4): 2.5848691
• Log P: 4.021796
• Molar Refractivity: 139.6003 cm^3
• Polarizability: 49.828987 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.95
• LOG S: -5.42
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5