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

• ChemBase ID: 524479
• Molecular Formular: C17H30N4
• Molecular Mass: 290.4469
• Monoisotopic Mass: 290.24704698
• SMILES: n1c(c[nH]c1CCCC)CN1CC(N2CCCC2)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C17H30N4/c1-2-3-8-17-18-12-15(19-17)13-20-9-6-7-16(14-20)21-10-4-5-11-21/h12,16H,2-11,13-14H2,1H3,(H,18,19)
• InChIKey: BPFOODCSZXZQPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(pyrrolidin-1-yl)piperidine
• IUPAC Traditional name: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(pyrrolidin-1-yl)piperidine
• Synonyms: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(1-pyrrolidinyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286798
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8114231
• LogD (pH = 7.4): 0.016467534
• Log P: 2.4803889
• Molar Refractivity: 88.0742 cm^3
• Polarizability: 34.452244 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -2.4
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4