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

• ChemBase ID: 340598
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: C1(=C(C1C(=O)N1CCC(CC1)OCc1cnccc1)C)c1ccccc1
• Canonical SMILES: O=C(C1C(=C1c1ccccc1)C)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H24N2O2/c1-16-20(18-7-3-2-4-8-18)21(16)22(25)24-12-9-19(10-13-24)26-15-17-6-5-11-23-14-17/h2-8,11,14,19,21H,9-10,12-13,15H2,1H3
• InChIKey: SBGMOGYJZOSVOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0020359
• LogD (pH = 7.4): 2.0613596
• Log P: 2.062185
• Molar Refractivity: 102.3653 cm^3
• Polarizability: 39.55578 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -2.88
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5