1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase ID: 850548
• Molecular Formular: C26H26N2O2
• Molecular Mass: 398.49684
• Monoisotopic Mass: 398.19942808
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)CCc1cccnc1
• InChI: InChI=1S/C26H26N2O2/c29-24(13-8-18-4-2-14-27-16-18)28-15-3-6-21(17-28)26(30)23-12-11-20-10-9-19-5-1-7-22(23)25(19)20/h1-2,4-5,7,11-12,14,16,21H,3,6,8-10,13,15,17H2
• InChIKey: OTFCYFPRRUTPFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• Synonyms: 1,2-dihydro-5-acenaphthylenyl{1-[3-(3-pyridinyl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.310722
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9222388
• LogD (pH = 7.4): 4.0128284
• Log P: 4.0141506
• Molar Refractivity: 118.2007 cm^3
• Polarizability: 46.466938 Å^3
• Polar Surface Area: 50.27 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: 3.55
• LOG S: -4.74
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5