1-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-4-(methoxymethyl)piperidine

• ChemBase ID: 569838
• Molecular Formular: C22H33N3O3S
• Molecular Mass: 419.58072
• Monoisotopic Mass: 419.22426293
• SMILES: c1(n(c(cn1)CN1CCC(CC1)COC)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: COCC1CCN(CC1)Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)CC
• InChI: InChI=1S/C22H33N3O3S/c1-3-29(26,27)22-23-16-21(17-24-14-11-20(12-15-24)18-28-2)25(22)13-7-10-19-8-5-4-6-9-19/h4-6,8-9,16,20H,3,7,10-15,17-18H2,1-2H3
• InChIKey: NHGXIEGDHGMIKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-4-(methoxymethyl)piperidine
• IUPAC Traditional name: 1-{[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}-4-(methoxymethyl)piperidine
• Synonyms: 1-{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-4-(methoxymethyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.793201
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4083579
• LogD (pH = 7.4): 2.8432486
• Log P: 2.8528953
• Molar Refractivity: 117.7343 cm^3
• Polarizability: 46.163395 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: 2.88
• LOG S: -2.7
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8