1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-methyl-1,2,3,6-tetrahydropyridine

• ChemBase ID: 498896
• Molecular Formular: C14H22ClN3
• Molecular Mass: 267.79758
• Monoisotopic Mass: 267.1502254
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC=C(CC1)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCC(=CC1)C
• InChI: InChI=1S/C14H22ClN3/c1-3-4-5-13-16-12(14(15)17-13)10-18-8-6-11(2)7-9-18/h6H,3-5,7-10H2,1-2H3,(H,16,17)
• InChIKey: SLEBTGIXHCSOJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-methyl-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridine
• Synonyms: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-methyl-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.318067
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7983035
• LogD (pH = 7.4): 2.7492993
• Log P: 2.7971509
• Molar Refractivity: 77.4954 cm^3
• Polarizability: 29.771772 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.53
• LOG S: -3.16
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5