3-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}pyridine

• ChemBase ID: 683010
• Molecular Formular: C22H22N2O
• Molecular Mass: 330.42288
• Monoisotopic Mass: 330.17321333
• SMILES: C(=O)(c1c2c(ccc1)cccc2)C1CN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C22H22N2O/c25-22(21-11-3-8-18-7-1-2-10-20(18)21)19-9-5-13-24(16-19)15-17-6-4-12-23-14-17/h1-4,6-8,10-12,14,19H,5,9,13,15-16H2
• InChIKey: UIURJAPONCETKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}pyridine
• IUPAC Traditional name: 3-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}pyridine
• Synonyms: 1-naphthyl[1-(3-pyridinylmethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.281158
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2138453
• LogD (pH = 7.4): 2.9768674
• Log P: 3.669704
• Molar Refractivity: 100.939 cm^3
• Polarizability: 40.367767 Å^3
• Polar Surface Area: 33.2 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: 3.81
• LOG S: -3.04
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4