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

• ChemBase ID: 366292
• Molecular Formular: C26H36N4O2
• Molecular Mass: 436.58964
• Monoisotopic Mass: 436.28382641
• SMILES: N1(C(=O)Cc2cn(cc2)C)CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H36N4O2/c1-27-13-11-24(19-27)18-26(32)30-12-5-8-23(21-30)9-10-25(31)29-16-14-28(15-17-29)20-22-6-3-2-4-7-22/h2-4,6-7,11,13,19,23H,5,8-10,12,14-18,20-21H2,1H3
• InChIKey: LBFHDEPZDSPPHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9383817
• LogD (pH = 7.4): 2.372234
• Log P: 2.5512006
• Molar Refractivity: 128.396 cm^3
• Polarizability: 49.49783 Å^3
• Polar Surface Area: 48.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.09
• LOG S: -3.5
• Polar Surface Area: 48.79 Å^2
• Rotatable Bonds: 7