2-(propylsulfanyl)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 861867
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)CSCCC)CCC1
• Canonical SMILES: CCCSCC(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H26N4OS/c1-2-12-25-15-18(24)22-10-3-4-17(14-22)19-21-9-11-23(19)13-16-5-7-20-8-6-16/h5-9,11,17H,2-4,10,12-15H2,1H3
• InChIKey: XUJANKXZRXWBIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propylsulfanyl)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(propylsulfanyl)-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• Synonyms: 4-[(2-{1-[(propylthio)acetyl]-3-piperidinyl}-1H-imidazol-1-yl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0512127
• LogD (pH = 7.4): 1.9351909
• Log P: 1.966872
• Molar Refractivity: 102.4514 cm^3
• Polarizability: 39.55418 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: 1.91
• LOG S: -2.15
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7