1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-4-(2-methoxyphenyl)-2-methylpiperazine

• ChemBase ID: 837961
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: N1(CC(N(c2ncc(Cn3cncc3)cc2)CC1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C21H25N5O/c1-17-14-25(19-5-3-4-6-20(19)27-2)11-12-26(17)21-8-7-18(13-23-21)15-24-10-9-22-16-24/h3-10,13,16-17H,11-12,14-15H2,1-2H3
• InChIKey: HVJYGRJYJISBMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9008276
• LogD (pH = 7.4): 3.1808555
• Log P: 3.2848976
• Molar Refractivity: 108.5379 cm^3
• Polarizability: 40.469193 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.17
• LOG S: -3.7
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 5