3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidine

• ChemBase ID: 596459
• Molecular Formular: C25H29N3O
• Molecular Mass: 387.51726
• Monoisotopic Mass: 387.23106256
• SMILES: c1([nH]c(nc1C)CC)CN1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: CCc1[nH]c(c(n1)C)CN1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C25H29N3O/c1-3-23-26-16(2)22(27-23)15-28-13-5-7-19(14-28)25(29)21-12-11-18-10-9-17-6-4-8-20(21)24(17)18/h4,6,8,11-12,19H,3,5,7,9-10,13-15H2,1-2H3,(H,26,27)
• InChIKey: UUOLLMFJTAWQPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.458554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4876822
• LogD (pH = 7.4): 3.6184165
• Log P: 4.206995
• Molar Refractivity: 117.8675 cm^3
• Polarizability: 46.203575 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.61
• LOG S: -4.99
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4