1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase ID: 571973
• Molecular Formular: C19H28ClN5
• Molecular Mass: 361.91212
• Monoisotopic Mass: 361.2033236
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H28ClN5/c1-3-4-7-18-22-17(19(20)23-18)14-25-11-9-24(10-12-25)13-16-15(2)6-5-8-21-16/h5-6,8H,3-4,7,9-14H2,1-2H3,(H,22,23)
• InChIKey: UXBSAMOHAOIQJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• Synonyms: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.31825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4249164
• LogD (pH = 7.4): 2.7645352
• Log P: 2.8582513
• Molar Refractivity: 103.1336 cm^3
• Polarizability: 40.15759 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -1.07
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 7