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

• ChemBase ID: 337901
• Molecular Formular: C25H25N3O2
• Molecular Mass: 399.4849
• Monoisotopic Mass: 399.19467706
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)/C=C/c2cn(nc2)C)CCC1
• Canonical SMILES: Cn1ncc(c1)/C=C/C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C25H25N3O2/c1-27-15-17(14-26-27)7-12-23(29)28-13-3-5-20(16-28)25(30)22-11-10-19-9-8-18-4-2-6-21(22)24(18)19/h2,4,6-7,10-12,14-15,20H,3,5,8-9,13,16H2,1H3/b12-7+
• InChIKey: WRFIIJGRTOKGQY-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.306536
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7401366
• LogD (pH = 7.4): 3.7402058
• Log P: 3.7402067
• Molar Refractivity: 130.3543 cm^3
• Polarizability: 45.750095 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.72
• LOG S: -5.61
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4