(2E)-1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1H-imidazol-4-yl)prop-2-en-1-one

• ChemBase ID: 384971
• Molecular Formular: C24H23N3O2
• Molecular Mass: 385.45832
• Monoisotopic Mass: 385.17902699
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)/C=C/c2nc[nH]c2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)/C=C/c1nc[nH]c1
• InChI: InChI=1S/C24H23N3O2/c28-22(11-9-19-13-25-15-26-19)27-12-2-4-18(14-27)24(29)21-10-8-17-7-6-16-3-1-5-20(21)23(16)17/h1,3,5,8-11,13,15,18H,2,4,6-7,12,14H2,(H,25,26)/b11-9+
• InChIKey: UNDLMYWVSYSMMK-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1H-imidazol-4-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1H-imidazol-4-yl)prop-2-en-1-one
• Synonyms: 1,2-dihydro-5-acenaphthylenyl{1-[(2E)-3-(1H-imidazol-4-yl)-2-propenoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.644782
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8612535
• LogD (pH = 7.4): 3.408268
• Log P: 3.4275377
• Molar Refractivity: 113.9586 cm^3
• Polarizability: 43.99658 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.43
• LOG S: -5.27
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4