1-{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-3-propoxypiperidine

• ChemBase ID: 600822
• Molecular Formular: C21H37N3O4S
• Molecular Mass: 427.60118
• Monoisotopic Mass: 427.25047768
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN1CC(OCCC)CCC1)CCCOC
• Canonical SMILES: CCCOC1CCCN(C1)Cc1cnc(n1CCCOC)S(=O)(=O)C1CCCC1
• InChI: InChI=1S/C21H37N3O4S/c1-3-13-28-19-8-6-11-23(17-19)16-18-15-22-21(24(18)12-7-14-27-2)29(25,26)20-9-4-5-10-20/h15,19-20H,3-14,16-17H2,1-2H3
• InChIKey: DJKCLWJMIMJKMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-3-propoxypiperidine
• IUPAC Traditional name: 1-{[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}-3-propoxypiperidine
• Synonyms: 1-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-3-propoxypiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1711702
• LogD (pH = 7.4): 2.429859
• Log P: 2.4343922
• Molar Refractivity: 115.49 cm^3
• Polarizability: 45.83861 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.75
• LOG S: -1.62
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 8