{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}[(4-fluorophenyl)methyl]methylamine

• ChemBase ID: 603678
• Molecular Formular: C21H30FN3O3S
• Molecular Mass: 423.5446032
• Monoisotopic Mass: 423.19919106
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(Cc1ccc(F)cc1)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H30FN3O3S/c1-24(15-17-8-10-18(22)11-9-17)16-19-14-23-21(25(19)12-5-13-28-2)29(26,27)20-6-3-4-7-20/h8-11,14,20H,3-7,12-13,15-16H2,1-2H3
• InChIKey: BTSJQNPOSUJPLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6479528
• LogD (pH = 7.4): 2.9967659
• Log P: 3.0036478
• Molar Refractivity: 112.7917 cm^3
• Polarizability: 44.080635 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.04
• LOG S: -1.68
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 9