N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}propanamide

• ChemBase ID: 838371
• Molecular Formular: C25H29FN2O3
• Molecular Mass: 424.5077632
• Monoisotopic Mass: 424.21622102
• SMILES: c12cc(NC(=O)CCC3CCN(CC3)C/C=C/c3ccc(F)cc3)ccc1OCCO2
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C25H29FN2O3/c26-21-6-3-19(4-7-21)2-1-13-28-14-11-20(12-15-28)5-10-25(29)27-22-8-9-23-24(18-22)31-17-16-30-23/h1-4,6-9,18,20H,5,10-17H2,(H,27,29)/b2-1+
• InChIKey: LKJDKSFNDDSJSA-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}propanamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.30224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2878703
• LogD (pH = 7.4): 2.98989
• Log P: 4.3209753
• Molar Refractivity: 121.9284 cm^3
• Polarizability: 45.964333 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.9
• LOG S: -5.89
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7