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

• ChemBase ID: 552997
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(n2c(NC(=O)c3ccc(cc3)OC)ccn2)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1CC21CCC2
• InChI: InChI=1S/C23H28N4O3/c1-30-18-5-3-16(4-6-18)21(28)25-20-7-12-24-27(20)17-8-13-26(14-9-17)22(29)19-15-23(19)10-2-11-23/h3-7,12,17,19H,2,8-11,13-15H2,1H3,(H,25,28)
• InChIKey: OKWYCYKZFGGQGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8144455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0259445
• LogD (pH = 7.4): 2.026015
• Log P: 2.026016
• Molar Refractivity: 125.1554 cm^3
• Polarizability: 43.39844 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.15
• LOG S: -5.87
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4