3-benzoyl-1-{[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}piperidine

• ChemBase ID: 528313
• Molecular Formular: C21H29N3O4S
• Molecular Mass: 419.53766
• Monoisotopic Mass: 419.18787742
• SMILES: c1(n(c(cn1)CN1CC(C(=O)c2ccccc2)CCC1)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C21H29N3O4S/c1-28-13-7-12-24-19(14-22-21(24)29(2,26)27)16-23-11-6-10-18(15-23)20(25)17-8-4-3-5-9-17/h3-5,8-9,14,18H,6-7,10-13,15-16H2,1-2H3
• InChIKey: QYKXPISIOZFDCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-1-{[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}piperidine
• IUPAC Traditional name: 3-benzoyl-1-{[2-methanesulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl}piperidine
• Synonyms: (1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)(phenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.493326
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2871965
• LogD (pH = 7.4): 1.4579735
• Log P: 1.4606497
• Molar Refractivity: 113.7605 cm^3
• Polarizability: 44.46697 Å^3
• Polar Surface Area: 81.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.82
• LOG S: -1.34
• Polar Surface Area: 81.5 Å^2
• Rotatable Bonds: 7