N-cyclopropyl-4-methoxy-3-[(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)oxy]benzamide

• ChemBase ID: 371868
• Molecular Formular: C24H34N4O3
• Molecular Mass: 426.55176
• Monoisotopic Mass: 426.26309097
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CCC(Oc2cc(C(=O)NC3CC3)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1n[nH]c(c1)CC(C)C)C(=O)NC1CC1
• InChI: InChI=1S/C24H34N4O3/c1-16(2)12-19-14-20(27-26-19)15-28-10-8-21(9-11-28)31-23-13-17(4-7-22(23)30-3)24(29)25-18-5-6-18/h4,7,13-14,16,18,21H,5-6,8-12,15H2,1-3H3,(H,25,29)(H,26,27)
• InChIKey: LQPFIGXNFRFFRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-methoxy-3-[(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)oxy]benzamide
• IUPAC Traditional name: N-cyclopropyl-4-methoxy-3-[(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)oxy]benzamide
• Synonyms: N-cyclopropyl-3-({1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-piperidinyl}oxy)-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223491
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4326168
• LogD (pH = 7.4): 2.6829226
• Log P: 2.7883909
• Molar Refractivity: 122.2229 cm^3
• Polarizability: 46.687412 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.77
• LOG S: -4.95
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 7