1-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}-4-(3-chlorophenyl)piperazine

• ChemBase ID: 640628
• Molecular Formular: C23H34ClN5
• Molecular Mass: 416.00256
• Monoisotopic Mass: 415.25027379
• SMILES: n1c(c[nH]c1CCCC)CN1CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C23H34ClN5/c1-2-3-9-23-25-16-20(26-23)17-27-10-5-8-22(18-27)29-13-11-28(12-14-29)21-7-4-6-19(24)15-21/h4,6-7,15-16,22H,2-3,5,8-14,17-18H2,1H3,(H,25,26)
• InChIKey: GJBIYNRDQTUSEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.28664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8498909
• LogD (pH = 7.4): 3.3164873
• Log P: 4.416876
• Molar Refractivity: 121.8866 cm^3
• Polarizability: 47.03895 Å^3
• Polar Surface Area: 38.4 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: 4.48
• LOG S: -4.83
• Polar Surface Area: 38.4 Å^2
• Rotatable Bonds: 5