1-(4-benzylpiperazin-1-yl)-3-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}propan-1-one

• ChemBase ID: 582951
• Molecular Formular: C25H37N5O
• Molecular Mass: 423.59418
• Monoisotopic Mass: 423.29981083
• SMILES: N1(C(=O)CCC2CN(CCCn3nccc3)CCC2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C25H37N5O/c31-25(29-19-17-28(18-20-29)21-23-7-2-1-3-8-23)11-10-24-9-4-13-27(22-24)14-6-16-30-15-5-12-26-30/h1-3,5,7-8,12,15,24H,4,6,9-11,13-14,16-22H2
• InChIKey: OVGYMZPLVPTRBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5186777
• LogD (pH = 7.4): 0.21060085
• Log P: 2.475947
• Molar Refractivity: 137.6052 cm^3
• Polarizability: 48.927353 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.0
• LOG S: -2.6
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 9