N-phenyl-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase ID: 824056
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)Nc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)Nc1ccccc1
• InChI: InChI=1S/C19H21N5OS/c25-19(22-16-6-2-1-3-7-16)24-9-4-5-15(11-24)18-20-8-10-23(18)12-17-13-26-14-21-17/h1-3,6-8,10,13-15H,4-5,9,11-12H2,(H,22,25)
• InChIKey: RCUPUUQFQBBOJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-phenyl-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxamide
• Synonyms: N-phenyl-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.420528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.802333
• LogD (pH = 7.4): 2.4175515
• Log P: 2.443381
• Molar Refractivity: 102.6243 cm^3
• Polarizability: 38.525196 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.1
• LOG S: -2.82
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4