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

• ChemBase ID: 866188
• Molecular Formular: C17H29N3O
• Molecular Mass: 291.43166
• Monoisotopic Mass: 291.23106256
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C17H29N3O/c1-21-13-15-7-4-8-20(11-15)12-16-10-18-17(19-16)9-14-5-2-3-6-14/h10,14-15H,2-9,11-13H2,1H3,(H,18,19)
• InChIKey: IFIRYSVJQAOZQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.259267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.060565416
• LogD (pH = 7.4): 1.6092113
• Log P: 2.3215878
• Molar Refractivity: 85.845 cm^3
• Polarizability: 33.60545 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.62
• LOG S: -1.7
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6