N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase ID: 631633
• Molecular Formular: C21H22N4OS
• Molecular Mass: 378.49058
• Monoisotopic Mass: 378.15143234
• SMILES: n1c(csc1CNC(=O)C1CN(c2ncccc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C21H22N4OS/c26-21(17-9-6-12-25(14-17)19-10-4-5-11-22-19)23-13-20-24-18(15-27-20)16-7-2-1-3-8-16/h1-5,7-8,10-11,15,17H,6,9,12-14H2,(H,23,26)
• InChIKey: YVDVNDCAGRLQNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• Synonyms: N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-pyridin-2-ylpiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.540069
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7135942
• LogD (pH = 7.4): 3.5496502
• Log P: 3.5933344
• Molar Refractivity: 107.5022 cm^3
• Polarizability: 42.258675 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.88
• LOG S: -4.42
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5