N-{1-[1-(2-phenylpropyl)piperidin-4-yl]-1H-pyrazol-5-yl}pyridine-3-carboxamide

• ChemBase ID: 503786
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c1(n(ncc1)C1CCN(CC(c2ccccc2)C)CC1)NC(=O)c1cnccc1
• Canonical SMILES: CC(c1ccccc1)CN1CCC(CC1)n1nccc1NC(=O)c1cccnc1
• InChI: InChI=1S/C23H27N5O/c1-18(19-6-3-2-4-7-19)17-27-14-10-21(11-15-27)28-22(9-13-25-28)26-23(29)20-8-5-12-24-16-20/h2-9,12-13,16,18,21H,10-11,14-15,17H2,1H3,(H,26,29)
• InChIKey: SYOGUJQRXZGFQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2-phenylpropyl)piperidin-4-yl]-1H-pyrazol-5-yl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[1-(2-phenylpropyl)piperidin-4-yl]pyrazol-3-yl}pyridine-3-carboxamide
• Synonyms: N-{1-[1-(2-phenylpropyl)-4-piperidinyl]-1H-pyrazol-5-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.002421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.56310177
• LogD (pH = 7.4): 0.8627207
• Log P: 2.7695224
• Molar Refractivity: 126.8816 cm^3
• Polarizability: 43.819492 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.71
• LOG S: -4.96
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6