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

• ChemBase ID: 692037
• Molecular Formular: C21H22N4OS
• Molecular Mass: 378.49058
• Monoisotopic Mass: 378.15143234
• SMILES: C(=O)(C1CN(Cc2cnccc2)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccnc1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C21H22N4OS/c26-21(24-19-7-5-17(6-8-19)20-14-27-15-23-20)18-4-2-10-25(13-18)12-16-3-1-9-22-11-16/h1,3,5-9,11,14-15,18H,2,4,10,12-13H2,(H,24,26)
• InChIKey: VFVRGLYLWWBVCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(3-pyridinylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.64731
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2170302
• LogD (pH = 7.4): 1.976182
• Log P: 3.0521586
• Molar Refractivity: 108.9216 cm^3
• Polarizability: 42.632523 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: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -4.25
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5