3-(pyridin-3-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 596192
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)CCc1cccnc1
• InChI: InChI=1S/C20H23N5OS/c26-19(6-5-16-3-1-7-21-11-16)24-9-2-4-17(12-24)20-22-8-10-25(20)13-18-14-27-15-23-18/h1,3,7-8,10-11,14-15,17H,2,4-6,9,12-13H2
• InChIKey: BZFOKSRSJWVNFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-3-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(pyridin-3-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• Synonyms: 3-(3-oxo-3-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8639491
• LogD (pH = 7.4): 1.5697658
• Log P: 1.5969181
• Molar Refractivity: 104.6585 cm^3
• Polarizability: 40.18388 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.65
• LOG S: -1.24
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6