3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]pyridine

• ChemBase ID: 407395
• Molecular Formular: C24H22N2O2
• Molecular Mass: 370.44368
• Monoisotopic Mass: 370.16812795
• SMILES: N1(C(=O)c2cnccc2)CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(c1cccnc1)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C24H22N2O2/c27-23(21-11-10-17-9-8-16-4-1-7-20(21)22(16)17)19-6-3-13-26(15-19)24(28)18-5-2-12-25-14-18/h1-2,4-5,7,10-12,14,19H,3,6,8-9,13,15H2
• InChIKey: MLYFECLJKVZVNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]pyridine
• IUPAC Traditional name: 3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]pyridine
• Synonyms: 1,2-dihydro-5-acenaphthylenyl[1-(3-pyridinylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.306255
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5844731
• LogD (pH = 7.4): 3.589354
• Log P: 3.5894165
• Molar Refractivity: 109.5483 cm^3
• Polarizability: 42.554886 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.48
• LOG S: -4.43
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3