2-methyl-N-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase ID: 865078
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c1(n(ncc1)C1CCN(Cc2nc(ccc2)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C23H27N5O/c1-17-6-3-4-9-21(17)23(29)26-22-10-13-24-28(22)20-11-14-27(15-12-20)16-19-8-5-7-18(2)25-19/h3-10,13,20H,11-12,14-16H2,1-2H3,(H,26,29)
• InChIKey: JGLQKJIFNKZAEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC Traditional name: 2-methyl-N-(2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• Synonyms: 2-methyl-N-(1-{1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.91743654
• LogD (pH = 7.4): 2.525174
• Log P: 2.8421519
• Molar Refractivity: 126.7655 cm^3
• Polarizability: 43.738968 Å^3
• Polar Surface Area: 63.05 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: 2.18
• LOG S: -5.35
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5