2-[methyl(pyridin-2-ylmethyl)amino]-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 772082
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CN(Cc2ncccc2)C)CC1)c1ccccc1
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C23H27N5O/c1-27(16-20-9-5-6-12-24-20)17-22(29)28-13-10-19(11-14-28)23-21(15-25-26-23)18-7-3-2-4-8-18/h2-9,12,15,19H,10-11,13-14,16-17H2,1H3,(H,25,26)
• InChIKey: ZWTBKVKXNFRUEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(pyridin-2-ylmethyl)amino]-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[methyl(pyridin-2-ylmethyl)amino]-1-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• Synonyms: N-methyl-2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.28952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4129288
• LogD (pH = 7.4): 1.9478041
• Log P: 1.9614809
• Molar Refractivity: 115.1855 cm^3
• Polarizability: 45.387253 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -3.23
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6