3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase ID: 672458
• Molecular Formular: C20H25N3OS
• Molecular Mass: 355.497
• Monoisotopic Mass: 355.17183344
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H25N3OS/c1-25-18-7-3-2-6-17(18)20(24)23-11-4-5-16(14-23)19-21-10-12-22(19)13-15-8-9-15/h2-3,6-7,10,12,15-16H,4-5,8-9,11,13-14H2,1H3
• InChIKey: OGYQOIOITKWEBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC Traditional name: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[2-(methylsulfanyl)benzoyl]piperidine
• Synonyms: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[2-(methylthio)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.667276
• LogD (pH = 7.4): 3.3051298
• Log P: 3.333913
• Molar Refractivity: 103.5651 cm^3
• Polarizability: 39.49089 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.21
• LOG S: -3.68
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5