2-methyl-N-[1-(1-{spiro[2.4]heptane-1-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase ID: 346703
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: C1(C2(C1)CCCC2)C(=O)N1CCC(n2c(NC(=O)c3c(C)cccc3)ccn2)CC1
• Canonical SMILES: O=C(C1CC21CCCC2)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C24H30N4O2/c1-17-6-2-3-7-19(17)22(29)26-21-8-13-25-28(21)18-9-14-27(15-10-18)23(30)20-16-24(20)11-4-5-12-24/h2-3,6-8,13,18,20H,4-5,9-12,14-16H2,1H3,(H,26,29)
• InChIKey: DFWZBVSPFUAVFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[1-(1-{spiro[2.4]heptane-1-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC Traditional name: 2-methyl-N-[2-(1-{spiro[2.4]heptane-1-carbonyl}piperidin-4-yl)pyrazol-3-yl]benzamide
• Synonyms: 2-methyl-N-{1-[1-(spiro[2.4]hept-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): 3.141605
• LogD (pH = 7.4): 3.1416764
• Log P: 3.1416774
• Molar Refractivity: 128.3344 cm^3
• Polarizability: 44.474884 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: 1.77
• LOG S: -6.12
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4