2-methoxy-N-[1-(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase ID: 457373
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(n2c(NC(=O)c3c(OC)cccc3)ccn2)CC1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1CC21CCC2
• InChI: InChI=1S/C23H28N4O3/c1-30-19-6-3-2-5-17(19)21(28)25-20-7-12-24-27(20)16-8-13-26(14-9-16)22(29)18-15-23(18)10-4-11-23/h2-3,5-7,12,16,18H,4,8-11,13-15H2,1H3,(H,25,28)
• InChIKey: YZDFLGZIKHQMIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[1-(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC Traditional name: 2-methoxy-N-[2-(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)pyrazol-3-yl]benzamide
• Synonyms: 2-methoxy-N-{1-[1-(spiro[2.3]hex-1-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.291686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.025945
• LogD (pH = 7.4): 2.0260146
• Log P: 2.026016
• Molar Refractivity: 125.1554 cm^3
• Polarizability: 43.40107 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.08
• LOG S: -5.97
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4