5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-4-methyl-1H-imidazole

• ChemBase ID: 705676
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: N1(Cc2c(nc[nH]2)C)C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1[nH]cnc1C
• InChI: InChI=1S/C16H21N3O/c1-12-15(18-11-17-12)10-19-8-4-7-16(19)13-5-3-6-14(9-13)20-2/h3,5-6,9,11,16H,4,7-8,10H2,1-2H3,(H,17,18)
• InChIKey: CPLRQZQYGFIIRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-4-methyl-1H-imidazole
• IUPAC Traditional name: 4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-3H-imidazole
• Synonyms: 5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-4-methyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7795797
• LogD (pH = 7.4): 1.0778519
• Log P: 1.8799102
• Molar Refractivity: 80.3115 cm^3
• Polarizability: 31.02333 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.62
• LOG S: -1.55
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4