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

• ChemBase ID: 449854
• Molecular Formular: C21H22N4OS
• Molecular Mass: 378.49058
• Monoisotopic Mass: 378.15143234
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccnc1)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C21H22N4OS/c26-21(24-19-5-1-4-18(11-19)20-14-27-15-23-20)17-6-9-25(10-7-17)13-16-3-2-8-22-12-16/h1-5,8,11-12,14-15,17H,6-7,9-10,13H2,(H,24,26)
• InChIKey: XQAZZZPWSKKFRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19755755
• LogD (pH = 7.4): 1.9706047
• Log P: 2.8962512
• Molar Refractivity: 109.0756 cm^3
• Polarizability: 42.634125 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: 2.13
• LOG S: -4.3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5