2-(methylsulfanyl)-3-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine

• ChemBase ID: 691821
• Molecular Formular: C21H23N5OS
• Molecular Mass: 393.50522
• Monoisotopic Mass: 393.16233138
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)c2c(nccc2)SC)CCC1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H23N5OS/c1-28-20-18(8-4-10-24-20)21(27)26-12-5-6-16(14-26)19-23-11-13-25(19)15-17-7-2-3-9-22-17/h2-4,7-11,13,16H,5-6,12,14-15H2,1H3
• InChIKey: VLEJSLWFLPUPEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-3-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC Traditional name: 2-(methylsulfanyl)-3-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• Synonyms: 2-(methylthio)-3-({3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.777961
• LogD (pH = 7.4): 2.491053
• Log P: 2.5183935
• Molar Refractivity: 111.7132 cm^3
• Polarizability: 42.51282 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.93
• LOG S: -1.56
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5