1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase ID: 429669
• Molecular Formular: C23H33N5O
• Molecular Mass: 395.54102
• Monoisotopic Mass: 395.2685107
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)CCN2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)CCC(=O)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C23H33N5O/c1-25-14-16-26(17-15-25)12-9-22(29)27-11-5-8-21(19-27)23-24-10-13-28(23)18-20-6-3-2-4-7-20/h2-4,6-7,10,13,21H,5,8-9,11-12,14-19H2,1H3
• InChIKey: RHJKCPZROZQBNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
• Synonyms: 1-{3-[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.821403
• LogD (pH = 7.4): 0.53514653
• Log P: 1.7710482
• Molar Refractivity: 116.9848 cm^3
• Polarizability: 45.246204 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.18
• LOG S: -3.09
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6