N-(1,4-dimethyl-1H-pyrazol-5-yl)-3-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}benzamide

• ChemBase ID: 590981
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c1(NC(=O)c2cc(CN3C(c4ncccc4)CCCC3)ccc2)c(cnn1C)C
• Canonical SMILES: O=C(c1cccc(c1)CN1CCCCC1c1ccccn1)Nc1c(C)cnn1C
• InChI: InChI=1S/C23H27N5O/c1-17-15-25-27(2)22(17)26-23(29)19-9-7-8-18(14-19)16-28-13-6-4-11-21(28)20-10-3-5-12-24-20/h3,5,7-10,12,14-15,21H,4,6,11,13,16H2,1-2H3,(H,26,29)
• InChIKey: LHNVMUNJNNKFHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dimethyl-1H-pyrazol-5-yl)-3-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(2,4-dimethylpyrazol-3-yl)-3-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}benzamide
• Synonyms: N-(1,4-dimethyl-1H-pyrazol-5-yl)-3-[(2-pyridin-2-ylpiperidin-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.232856
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2207496
• LogD (pH = 7.4): 3.554213
• Log P: 3.6876948
• Molar Refractivity: 127.1529 cm^3
• Polarizability: 43.810204 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: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -2.52
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5