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

• ChemBase ID: 830153
• Molecular Formular: C27H25NO4
• Molecular Mass: 427.4917
• Monoisotopic Mass: 427.17835829
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C27H25NO4/c1-32-27(31)20-7-2-6-19(15-20)26(30)28-14-4-8-21(16-28)25(29)23-13-12-18-11-10-17-5-3-9-22(23)24(17)18/h2-3,5-7,9,12-13,15,21H,4,8,10-11,14,16H2,1H3
• InChIKey: WSUKQRMRSSSVNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.306267
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.810566
• LogD (pH = 7.4): 4.810566
• Log P: 4.810566
• Molar Refractivity: 123.7305 cm^3
• Polarizability: 47.85175 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.69
• LOG S: -5.78
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4