2-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}-6-methylpyridine

• ChemBase ID: 344423
• Molecular Formular: C25H26N2O
• Molecular Mass: 370.48674
• Monoisotopic Mass: 370.20451346
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(Cc2nc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C25H26N2O/c1-17-5-2-8-21(26-17)16-27-14-4-7-20(15-27)25(28)23-13-12-19-11-10-18-6-3-9-22(23)24(18)19/h2-3,5-6,8-9,12-13,20H,4,7,10-11,14-16H2,1H3
• InChIKey: DESFKVDNHFKWMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}-6-methylpyridine
• IUPAC Traditional name: 2-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}-6-methylpyridine
• Synonyms: 1,2-dihydro-5-acenaphthylenyl{1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.410027
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.586662
• LogD (pH = 7.4): 4.1626453
• Log P: 4.445663
• Molar Refractivity: 113.2885 cm^3
• Polarizability: 44.919895 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: 4.76
• LOG S: -4.45
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4