2-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase ID: 477682
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCC(c2n(ccn2)CCCC)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H26N4O/c1-2-3-11-24-14-10-22-20(24)16-8-12-25(13-9-16)21(26)19-15-17-6-4-5-7-18(17)23-19/h4-7,10,14-16,23H,2-3,8-9,11-13H2,1H3
• InChIKey: SMMJWWYJJCXTMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 2-[4-(1-butylimidazol-2-yl)piperidine-1-carbonyl]-1H-indole
• Synonyms: 2-{[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.330122
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4304402
• LogD (pH = 7.4): 3.0812094
• Log P: 3.1118734
• Molar Refractivity: 103.8558 cm^3
• Polarizability: 40.557846 Å^3
• Polar Surface Area: 53.92 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: 1.73
• LOG S: -3.23
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 5