1-(3-chlorophenyl)-4-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)piperazine

• ChemBase ID: 640289
• Molecular Formular: C22H32ClN5
• Molecular Mass: 401.97598
• Monoisotopic Mass: 401.23462373
• SMILES: n1(ncc(c1)CN1CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1)C(C)C
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C22H32ClN5/c1-18(2)28-16-19(14-24-28)15-25-8-4-7-22(17-25)27-11-9-26(10-12-27)21-6-3-5-20(23)13-21/h3,5-6,13-14,16,18,22H,4,7-12,15,17H2,1-2H3
• InChIKey: XVZZYMNHLIPKHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)piperazine
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-{1-[(1-isopropylpyrazol-4-yl)methyl]piperidin-3-yl}piperazine
• Synonyms: 1-(3-chlorophenyl)-4-{1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.90758145
• LogD (pH = 7.4): 2.701102
• Log P: 3.9423792
• Molar Refractivity: 129.2552 cm^3
• Polarizability: 45.185883 Å^3
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.75
• LOG S: -3.96
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 4