N-[3-(4-{[(2-benzyl-1,3-thiazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]pyridine-4-carboxamide

• ChemBase ID: 552732
• Molecular Formular: C28H29N5OS
• Molecular Mass: 483.62776
• Monoisotopic Mass: 483.20928157
• SMILES: n1c(scc1CNC1CCN(c2cc(NC(=O)c3ccncc3)ccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccncc1)Nc1cccc(c1)N1CCC(CC1)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C28H29N5OS/c34-28(22-9-13-29-14-10-22)32-24-7-4-8-26(18-24)33-15-11-23(12-16-33)30-19-25-20-35-27(31-25)17-21-5-2-1-3-6-21/h1-10,13-14,18,20,23,30H,11-12,15-17,19H2,(H,32,34)
• InChIKey: UBZMWKAYLOLDBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[(2-benzyl-1,3-thiazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[3-(4-{[(2-benzyl-1,3-thiazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]pyridine-4-carboxamide
• Synonyms: N-[3-(4-{[(2-benzyl-1,3-thiazol-4-yl)methyl]amino}-1-piperidinyl)phenyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.917835
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4471854
• LogD (pH = 7.4): 3.1813636
• Log P: 4.0214024
• Molar Refractivity: 142.481 cm^3
• Polarizability: 53.747948 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.85
• LOG S: -6.6
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 8