3-(4-chlorobenzoyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine

• ChemBase ID: 576644
• Molecular Formular: C20H26ClN3O
• Molecular Mass: 359.89294
• Monoisotopic Mass: 359.17644015
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCCC(C1)C(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H26ClN3O/c1-14(2)10-18-11-19(23-22-18)13-24-9-3-4-16(12-24)20(25)15-5-7-17(21)8-6-15/h5-8,11,14,16H,3-4,9-10,12-13H2,1-2H3,(H,22,23)
• InChIKey: IRLPEQCZNQCAGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorobenzoyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine
• IUPAC Traditional name: 3-(4-chlorobenzoyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine
• Synonyms: (4-chlorophenyl){1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.351181
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0363963
• LogD (pH = 7.4): 4.246841
• Log P: 4.341272
• Molar Refractivity: 103.439 cm^3
• Polarizability: 39.62001 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.75
• LOG S: -4.64
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5