3-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-ethoxypyridine

• ChemBase ID: 541790
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: C(=O)(c1c(nccc1)OCC)N1CCC(c2n(ccn2)CCCC)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)c1cccnc1OCC
• InChI: InChI=1S/C20H28N4O2/c1-3-5-12-23-15-11-21-18(23)16-8-13-24(14-9-16)20(25)17-7-6-10-22-19(17)26-4-2/h6-7,10-11,15-16H,3-5,8-9,12-14H2,1-2H3
• InChIKey: GEMMPIOSBMDMMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-ethoxypyridine
• IUPAC Traditional name: 3-[4-(1-butylimidazol-2-yl)piperidine-1-carbonyl]-2-ethoxypyridine
• Synonyms: 3-{[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-ethoxypyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9875396
• LogD (pH = 7.4): 2.638372
• Log P: 2.669032
• Molar Refractivity: 102.2602 cm^3
• Polarizability: 38.804146 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -3.93
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7