4-{[1-(2-methyl-3-phenylcycloprop-2-ene-1-carbonyl)piperidin-4-yl]methyl}morpholine

• ChemBase ID: 783226
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: C1(=C(C1C(=O)N1CCC(CN2CCOCC2)CC1)C)c1ccccc1
• Canonical SMILES: O=C(C1C(=C1C)c1ccccc1)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C21H28N2O2/c1-16-19(18-5-3-2-4-6-18)20(16)21(24)23-9-7-17(8-10-23)15-22-11-13-25-14-12-22/h2-6,17,20H,7-15H2,1H3
• InChIKey: PPCIQLHGIRARCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2-methyl-3-phenylcycloprop-2-ene-1-carbonyl)piperidin-4-yl]methyl}morpholine
• IUPAC Traditional name: 4-{[1-(2-methyl-3-phenylcycloprop-2-ene-1-carbonyl)piperidin-4-yl]methyl}morpholine
• Synonyms: 4-({1-[(2-methyl-3-phenyl-2-cyclopropen-1-yl)carbonyl]-4-piperidinyl}methyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.47682056
• LogD (pH = 7.4): 1.2675525
• Log P: 1.8631047
• Molar Refractivity: 100.7777 cm^3
• Polarizability: 39.028015 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.33
• LOG S: -3.67
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4