1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-4-(2-methoxybenzoyl)piperazine

• ChemBase ID: 740227
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(c2ncc(Cn3cncc3)cc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C21H23N5O2/c1-28-19-5-3-2-4-18(19)21(27)26-12-10-25(11-13-26)20-7-6-17(14-23-20)15-24-9-8-22-16-24/h2-9,14,16H,10-13,15H2,1H3
• InChIKey: MGMGGTGESHXVPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-4-(2-methoxybenzoyl)piperazine
• IUPAC Traditional name: 1-[5-(imidazol-1-ylmethyl)pyridin-2-yl]-4-(2-methoxybenzoyl)piperazine
• Synonyms: 1-[5-(1H-imidazol-1-ylmethyl)-2-pyridinyl]-4-(2-methoxybenzoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6526522
• LogD (pH = 7.4): 1.9512972
• Log P: 2.058271
• Molar Refractivity: 108.5623 cm^3
• Polarizability: 40.325535 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.24
• LOG S: -3.47
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5