3-({[1-(2,3-dihydro-1H-indene-1-carbonyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase ID: 740200
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: C(=O)(C1c2c(CC1)cccc2)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(C1CCc2c1cccc2)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H24N2O2/c24-21(20-8-7-17-5-1-2-6-19(17)20)23-12-9-18(10-13-23)25-15-16-4-3-11-22-14-16/h1-6,11,14,18,20H,7-10,12-13,15H2
• InChIKey: XRHNMDJCMRGGSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(2,3-dihydro-1H-indene-1-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 3-({[1-(2,3-dihydro-1H-indene-1-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• Synonyms: 3-({[1-(2,3-dihydro-1H-inden-1-ylcarbonyl)-4-piperidinyl]oxy}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2519228
• LogD (pH = 7.4): 2.3112469
• Log P: 2.3120723
• Molar Refractivity: 97.7259 cm^3
• Polarizability: 37.874355 Å^3
• Polar Surface Area: 42.43 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: 2.69
• LOG S: -2.65
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4