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

• ChemBase ID: 627481
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)CCSCC)CCC1
• Canonical SMILES: CCSCCC(=O)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H26N4OS/c1-2-25-13-8-18(24)22-11-5-6-16(14-22)19-21-10-12-23(19)15-17-7-3-4-9-20-17/h3-4,7,9-10,12,16H,2,5-6,8,11,13-15H2,1H3
• InChIKey: KYPICZWAVNDPRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethylsulfanyl)-1-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(ethylsulfanyl)-1-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• Synonyms: 2-[(2-{1-[3-(ethylthio)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2302313
• LogD (pH = 7.4): 1.9430529
• Log P: 1.9703901
• Molar Refractivity: 102.0062 cm^3
• Polarizability: 39.55378 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.6
• LOG S: -1.88
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7