4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase ID: 452042
• Molecular Formular: C27H33N3O3
• Molecular Mass: 447.56922
• Monoisotopic Mass: 447.25219193
• SMILES: N1(C(=O)C2CCN(C(=O)N(C)C)CC2)CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: CN(C(=O)N1CCC(CC1)C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)C
• InChI: InChI=1S/C27H33N3O3/c1-28(2)27(33)29-15-12-20(13-16-29)26(32)30-14-4-6-21(17-30)25(31)23-11-10-19-9-8-18-5-3-7-22(23)24(18)19/h3,5,7,10-11,20-21H,4,6,8-9,12-17H2,1-2H3
• InChIKey: RRUZVLQIPSVKEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• Synonyms: 4-{[3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-1-piperidinyl]carbonyl}-N,N-dimethyl-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.310593
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7802405
• LogD (pH = 7.4): 2.7802413
• Log P: 2.7802413
• Molar Refractivity: 129.5023 cm^3
• Polarizability: 50.40265 Å^3
• Polar Surface Area: 60.93 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: 2.87
• LOG S: -4.74
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3