1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(3-chlorobenzoyl)piperidine

• ChemBase ID: 863880
• Molecular Formular: C20H26ClN3O
• Molecular Mass: 359.89294
• Monoisotopic Mass: 359.17644015
• SMILES: n1c(c[nH]c1CCCC)CN1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H26ClN3O/c1-2-3-9-19-22-12-18(23-19)14-24-10-5-7-16(13-24)20(25)15-6-4-8-17(21)11-15/h4,6,8,11-12,16H,2-3,5,7,9-10,13-14H2,1H3,(H,22,23)
• InChIKey: PDUUIJZKOVTBLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(3-chlorobenzoyl)piperidine
• IUPAC Traditional name: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(3-chlorobenzoyl)piperidine
• Synonyms: {1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-piperidinyl}(3-chlorophenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2862625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6791108
• LogD (pH = 7.4): 3.998415
• Log P: 4.1776843
• Molar Refractivity: 102.1527 cm^3
• Polarizability: 39.625248 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.61
• LOG S: -4.75
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5