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

• ChemBase ID: 527345
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(n2c(NC(=O)c3c(C)cccc3)ccn2)CC1
• Canonical SMILES: O=C(C1CC21CCC2)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C23H28N4O2/c1-16-5-2-3-6-18(16)21(28)25-20-7-12-24-27(20)17-8-13-26(14-9-17)22(29)19-15-23(19)10-4-11-23/h2-3,5-7,12,17,19H,4,8-11,13-15H2,1H3,(H,25,28)
• InChIKey: OTZIKMMFJANJRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6970372
• LogD (pH = 7.4): 2.6971078
• Log P: 2.6971087
• Molar Refractivity: 123.7334 cm^3
• Polarizability: 42.63474 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -6.39
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4