1-(3-chlorophenyl)-4-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]piperazine

• ChemBase ID: 345121
• Molecular Formular: C22H28ClN5O
• Molecular Mass: 413.94362
• Monoisotopic Mass: 413.19823822
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(Cl)ccc4)CC3)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C22H28ClN5O/c23-17-3-1-4-18(13-17)26-9-11-27(12-10-26)19-5-2-8-28(15-19)22(29)21-14-20(24-25-21)16-6-7-16/h1,3-4,13-14,16,19H,2,5-12,15H2,(H,24,25)
• InChIKey: HJRJULDBFHHGFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-[1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]piperazine
• Synonyms: 1-(3-chlorophenyl)-4-{1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.688451
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3218944
• LogD (pH = 7.4): 2.9214203
• Log P: 3.2330832
• Molar Refractivity: 117.0691 cm^3
• Polarizability: 43.94414 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -5.64
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 4