N-(2-fluorophenyl)-3-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}propanamide

• ChemBase ID: 593484
• Molecular Formular: C24H29FN2O2
• Molecular Mass: 396.4976632
• Monoisotopic Mass: 396.2213064
• SMILES: N(C(=O)CCC1CN(C/C=C/c2ccc(cc2)OC)CCC1)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCCC(C1)CCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C24H29FN2O2/c1-29-21-13-10-19(11-14-21)6-4-16-27-17-5-7-20(18-27)12-15-24(28)26-23-9-3-2-8-22(23)25/h2-4,6,8-11,13-14,20H,5,7,12,15-18H2,1H3,(H,26,28)/b6-4+
• InChIKey: DGTKVGHXFXDJBR-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}propanamide
• Synonyms: N-(2-fluorophenyl)-3-{1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.97458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7965521
• LogD (pH = 7.4): 3.5342345
• Log P: 4.7281256
• Molar Refractivity: 117.3572 cm^3
• Polarizability: 44.172874 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.46
• LOG S: -5.46
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7