methyl 5-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-5-oxopentanoate

• ChemBase ID: 859909
• Molecular Formular: C24H27NO4
• Molecular Mass: 393.47548
• Monoisotopic Mass: 393.19400835
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CCCC(=O)OC)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C24H27NO4/c1-29-22(27)9-3-8-21(26)25-14-4-6-18(15-25)24(28)20-13-12-17-11-10-16-5-2-7-19(20)23(16)17/h2,5,7,12-13,18H,3-4,6,8-11,14-15H2,1H3
• InChIKey: MHOPSYWSRYRCFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-5-oxopentanoate
• IUPAC Traditional name: methyl 5-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-5-oxopentanoate
• Synonyms: methyl 5-[3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-1-piperidinyl]-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.310724
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3682399
• LogD (pH = 7.4): 3.36824
• Log P: 3.36824
• Molar Refractivity: 111.2981 cm^3
• Polarizability: 44.025444 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.97
• LOG S: -4.44
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 6