3-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}benzonitrile

• ChemBase ID: 532385
• Molecular Formular: C20H19N5OS
• Molecular Mass: 377.46276
• Monoisotopic Mass: 377.13103125
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2cc(C#N)ccc2)CCC1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C20H19N5OS/c21-10-15-3-1-4-16(9-15)20(26)25-7-2-5-17(11-25)19-22-6-8-24(19)12-18-13-27-14-23-18/h1,3-4,6,8-9,13-14,17H,2,5,7,11-12H2
• InChIKey: PHYXTXPPYFDANP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}benzonitrile
• IUPAC Traditional name: 3-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}benzonitrile
• Synonyms: 3-({3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6048975
• LogD (pH = 7.4): 2.2201228
• Log P: 2.2459526
• Molar Refractivity: 103.8846 cm^3
• Polarizability: 39.019817 Å^3
• Polar Surface Area: 74.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.24
• LOG S: -3.73
• Polar Surface Area: 74.81 Å^2
• Rotatable Bonds: 4