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

• ChemBase ID: 599015
• Molecular Formular: C27H36N4O2
• Molecular Mass: 448.60034
• Monoisotopic Mass: 448.28382641
• SMILES: c1(n(ncc1)C1CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC1=CC[C@H](CC1)C(=C)C)CCOc1ccccc1
• InChI: InChI=1S/C27H36N4O2/c1-21(2)23-10-8-22(9-11-23)20-30-17-13-24(14-18-30)31-26(12-16-28-31)29-27(32)15-19-33-25-6-4-3-5-7-25/h3-8,12,16,23-24H,1,9-11,13-15,17-20H2,2H3,(H,29,32)/t23-/m1/s1
• InChIKey: RZIRHYIJPCTMCB-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469359
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7724303
• LogD (pH = 7.4): 2.3722243
• Log P: 3.9664483
• Molar Refractivity: 145.184 cm^3
• Polarizability: 51.268612 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.99
• LOG S: -7.01
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9