1-(4-methylpiperazin-1-yl)-3-(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)propan-1-one

• ChemBase ID: 769205
• Molecular Formular: C23H33N5O
• Molecular Mass: 395.54102
• Monoisotopic Mass: 395.2685107
• SMILES: n1(nccc1)c1ccc(CN2CC(CCC(=O)N3CCN(CC3)C)CCC2)cc1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H33N5O/c1-25-14-16-27(17-15-25)23(29)10-7-20-4-2-12-26(18-20)19-21-5-8-22(9-6-21)28-13-3-11-24-28/h3,5-6,8-9,11,13,20H,2,4,7,10,12,14-19H2,1H3
• InChIKey: NDEYEEPNAVLILT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5423775
• LogD (pH = 7.4): 0.4020238
• Log P: 2.2722247
• Molar Refractivity: 118.1091 cm^3
• Polarizability: 46.003902 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: 5
• H Donor: 0
• Log P: 2.8
• LOG S: -2.2
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6