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

• ChemBase ID: 851150
• Molecular Formular: C20H19N5OS
• Molecular Mass: 377.46276
• Monoisotopic Mass: 377.13103125
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2c(C#N)cccc2)CCC1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C20H19N5OS/c21-10-15-4-1-2-6-18(15)20(26)25-8-3-5-16(11-25)19-22-7-9-24(19)12-17-13-27-14-23-17/h1-2,4,6-7,9,13-14,16H,3,5,8,11-12H2
• InChIKey: SESWIDDLAYZSCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}benzonitrile
• IUPAC Traditional name: 2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}benzonitrile
• Synonyms: 2-({3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}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: 39.022465 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: -0.17
• LOG S: -3.38
• Polar Surface Area: 74.81 Å^2
• Rotatable Bonds: 4