(2E)-3-(3-chlorophenyl)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one

• ChemBase ID: 330546
• Molecular Formular: C22H21ClFNO3
• Molecular Mass: 401.8584432
• Monoisotopic Mass: 401.11939944
• SMILES: N1(C(=O)/C=C/c2cc(Cl)ccc2)CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)C(=O)/C=C/c1cccc(c1)Cl
• InChI: InChI=1S/C22H21ClFNO3/c1-28-20-9-8-16(13-19(20)24)22(27)17-5-3-11-25(14-17)21(26)10-7-15-4-2-6-18(23)12-15/h2,4,6-10,12-13,17H,3,5,11,14H2,1H3/b10-7+
• InChIKey: GPUPALRKVFDGBK-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-chlorophenyl)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(3-chlorophenyl)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
• Synonyms: {1-[(2E)-3-(3-chlorophenyl)-2-propenoyl]-3-piperidinyl}(3-fluoro-4-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.350239
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3488274
• LogD (pH = 7.4): 4.3488283
• Log P: 4.3488283
• Molar Refractivity: 108.2049 cm^3
• Polarizability: 40.92248 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.89
• LOG S: -5.54
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4