3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1-methylpiperidine-4-carbonyl)piperidine

• ChemBase ID: 758853
• Molecular Formular: C25H30N2O2
• Molecular Mass: 390.5179
• Monoisotopic Mass: 390.23072821
• SMILES: N1(C(=O)C2CCN(CC2)C)CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: CN1CCC(CC1)C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C25H30N2O2/c1-26-14-11-19(12-15-26)25(29)27-13-3-5-20(16-27)24(28)22-10-9-18-8-7-17-4-2-6-21(22)23(17)18/h2,4,6,9-10,19-20H,3,5,7-8,11-16H2,1H3
• InChIKey: QFBLNIVTMORFAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1-methylpiperidine-4-carbonyl)piperidine
• IUPAC Traditional name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1-methylpiperidine-4-carbonyl)piperidine
• Synonyms: 1,2-dihydro-5-acenaphthylenyl{1-[(1-methyl-4-piperidinyl)carbonyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.310593
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.89874554
• LogD (pH = 7.4): 2.6695986
• Log P: 3.4395404
• Molar Refractivity: 116.761 cm^3
• Polarizability: 45.933945 Å^3
• Polar Surface Area: 40.62 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: 3.0
• LOG S: -3.15
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3