N-[1-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide

• ChemBase ID: 326103
• Molecular Formular: C28H29N5O
• Molecular Mass: 451.56276
• Monoisotopic Mass: 451.23721057
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c3c(C)cccc3)ccc2)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C28H29N5O/c1-21-6-2-3-10-26(21)23-8-4-7-22(18-23)20-32-16-12-25(13-17-32)33-27(11-15-30-33)31-28(34)24-9-5-14-29-19-24/h2-11,14-15,18-19,25H,12-13,16-17,20H2,1H3,(H,31,34)
• InChIKey: SHQXXYUJUZIXLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide
• Synonyms: N-(1-{1-[(2'-methyl-3-biphenylyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.002365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1381764
• LogD (pH = 7.4): 2.7884312
• Log P: 4.276535
• Molar Refractivity: 147.8324 cm^3
• Polarizability: 52.96699 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.09
• LOG S: -6.49
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6