1-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 503500
• Molecular Formular: C23H39N5O
• Molecular Mass: 401.58866
• Monoisotopic Mass: 401.31546089
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(N2CCC(C(=O)N3CCCC3)CC2)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H39N5O/c1-2-3-6-22-24-17-20(25-22)18-26-13-9-21(10-14-26)27-15-7-19(8-16-27)23(29)28-11-4-5-12-28/h17,19,21H,2-16,18H2,1H3,(H,24,25)
• InChIKey: OHIXTRZWSKRVGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 1'-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7056553
• LogD (pH = 7.4): -0.62554866
• Log P: 1.7365061
• Molar Refractivity: 118.2925 cm^3
• Polarizability: 45.96987 Å^3
• Polar Surface Area: 55.47 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: 0.92
• LOG S: -3.15
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 5