N-[3-(4-{[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]pyridine-3-carboxamide

• ChemBase ID: 404877
• Molecular Formular: C28H30N6O
• Molecular Mass: 466.5774
• Monoisotopic Mass: 466.24810961
• SMILES: n1(ncc(c1)CNC1CCN(c2cc(NC(=O)c3cnccc3)ccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1cccc(c1)N1CCC(CC1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C28H30N6O/c35-28(24-8-5-13-29-19-24)32-26-9-4-10-27(16-26)33-14-11-25(12-15-33)30-17-23-18-31-34(21-23)20-22-6-2-1-3-7-22/h1-10,13,16,18-19,21,25,30H,11-12,14-15,17,20H2,(H,32,35)
• InChIKey: VQBHUSHHJABSNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(4-{[(1-benzylpyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]pyridine-3-carboxamide
• Synonyms: N-[3-(4-{[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}-1-piperidinyl)phenyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.693345
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.36561152
• LogD (pH = 7.4): 1.7155315
• Log P: 3.4760666
• Molar Refractivity: 152.1482 cm^3
• Polarizability: 52.79036 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.33
• LOG S: -6.3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 8