1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[(cyclopropylmethyl)sulfanyl]ethan-1-one

• ChemBase ID: 728413
• Molecular Formular: C21H27N3OS
• Molecular Mass: 369.52358
• Monoisotopic Mass: 369.1874835
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)CSCC2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccc1)CSCC1CC1
• InChI: InChI=1S/C21H27N3OS/c25-20(16-26-15-18-8-9-18)23-11-4-7-19(14-23)21-22-10-12-24(21)13-17-5-2-1-3-6-17/h1-3,5-6,10,12,18-19H,4,7-9,11,13-16H2
• InChIKey: RHMCPVHCZKLMCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[(cyclopropylmethyl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]-2-[(cyclopropylmethyl)sulfanyl]ethanone
• Synonyms: 3-(1-benzyl-1H-imidazol-2-yl)-1-{[(cyclopropylmethyl)thio]acetyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.438446
• LogD (pH = 7.4): 3.0592577
• Log P: 3.0857913
• Molar Refractivity: 107.2777 cm^3
• Polarizability: 41.570145 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.24
• LOG S: -4.66
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7