N-[1-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase ID: 419605
• Molecular Formular: C25H32N4O
• Molecular Mass: 404.54778
• Monoisotopic Mass: 404.25761166
• SMILES: c1(n(ncc1)C1CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1)NC(=O)c1ccccc1
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C25H32N4O/c1-19(2)21-10-8-20(9-11-21)18-28-16-13-23(14-17-28)29-24(12-15-26-29)27-25(30)22-6-4-3-5-7-22/h3-8,12,15,21,23H,1,9-11,13-14,16-18H2,2H3,(H,27,30)/t21-/m1/s1
• InChIKey: DQPFRANNOSHPLT-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC Traditional name: N-[2-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)pyrazol-3-yl]benzamide
• Synonyms: N-[1-(1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.146095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87323207
• LogD (pH = 7.4): 2.47351
• Log P: 4.066706
• Molar Refractivity: 135.193 cm^3
• Polarizability: 46.893497 Å^3
• Polar Surface Area: 50.16 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: 4.56
• LOG S: -6.38
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6