1-[1-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-4-yl)ethyl]-4-methylpiperazine

• ChemBase ID: 859211
• Molecular Formular: C22H39N5
• Molecular Mass: 373.57856
• Monoisotopic Mass: 373.32054627
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CC(N1CCN(CC1)C)C1CCN(CC1)Cc1nc([nH]c1)CC1CCCC1
• InChI: InChI=1S/C22H39N5/c1-18(27-13-11-25(2)12-14-27)20-7-9-26(10-8-20)17-21-16-23-22(24-21)15-19-5-3-4-6-19/h16,18-20H,3-15,17H2,1-2H3,(H,23,24)
• InChIKey: XFTOIVCRMRXTQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-4-yl)ethyl]-4-methylpiperazine
• IUPAC Traditional name: 1-[1-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-4-yl)ethyl]-4-methylpiperazine
• Synonyms: 1-[1-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-piperidinyl)ethyl]-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.25936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.64839
• LogD (pH = 7.4): 0.106329374
• Log P: 2.6093457
• Molar Refractivity: 113.3883 cm^3
• Polarizability: 44.46534 Å^3
• Polar Surface Area: 38.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -2.18
• Polar Surface Area: 38.4 Å^2
• Rotatable Bonds: 6