2-(4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol

• ChemBase ID: 618569
• Molecular Formular: C22H41N5O
• Molecular Mass: 391.59384
• Monoisotopic Mass: 391.33111096
• SMILES: N1(C(CN(Cc2n[nH]c(c2)CC(C)C)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C22H41N5O/c1-17(2)13-19-14-20(24-23-19)15-25-10-11-27(22(16-25)7-12-28)21-5-8-26(9-6-21)18(3)4/h14,17-18,21-22,28H,5-13,15-16H2,1-4H3,(H,23,24)
• InChIKey: ZNEXWGSORRXHRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-[1-(1-isopropylpiperidin-4-yl)-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl]ethanol
• Synonyms: 2-[4-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.343028
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9513693
• LogD (pH = 7.4): -0.40980914
• Log P: 1.8309034
• Molar Refractivity: 118.0857 cm^3
• Polarizability: 45.79282 Å^3
• Polar Surface Area: 58.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.45
• LOG S: -1.49
• Polar Surface Area: 58.63 Å^2
• Rotatable Bonds: 6