1-(4-benzylpiperazin-1-yl)-3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}propan-1-one

• ChemBase ID: 662036
• Molecular Formular: C24H35N5O
• Molecular Mass: 409.5676
• Monoisotopic Mass: 409.28416077
• SMILES: c1(n(ccn1)C)CN1CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C24H35N5O/c1-26-13-11-25-23(26)20-28-12-5-8-22(19-28)9-10-24(30)29-16-14-27(15-17-29)18-21-6-3-2-4-7-21/h2-4,6-7,11,13,22H,5,8-10,12,14-20H2,1H3
• InChIKey: QSRUYXNVLBQWPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-3-{1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl}propan-1-one
• Synonyms: 1-benzyl-4-(3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}propanoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3064947
• LogD (pH = 7.4): 1.6136676
• Log P: 2.0892518
• Molar Refractivity: 121.5385 cm^3
• Polarizability: 47.086998 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.31
• LOG S: -2.0
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 7