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

• ChemBase ID: 844223
• Molecular Formular: C24H35N5O
• Molecular Mass: 409.5676
• Monoisotopic Mass: 409.28416077
• SMILES: N1(C(=O)CCC2CCN(CC2)CCCn2nccc2)CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)CCCn1cccn1
• InChI: InChI=1S/C24H35N5O/c30-24(28-20-18-27(19-21-28)23-6-2-1-3-7-23)9-8-22-10-16-26(17-11-22)13-5-15-29-14-4-12-25-29/h1-4,6-7,12,14,22H,5,8-11,13,15-21H2
• InChIKey: MLVLNIPIRBFMHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8618713
• LogD (pH = 7.4): 0.28545675
• Log P: 2.5646403
• Molar Refractivity: 133.5681 cm^3
• Polarizability: 46.69566 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.66
• LOG S: -4.0
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 8