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

• ChemBase ID: 780004
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: c12cc(NC(=O)CCC3CCN(CC3)C/C=C/c3ccccc3)ccc1OCCO2
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C25H30N2O3/c28-25(26-22-9-10-23-24(19-22)30-18-17-29-23)11-8-21-12-15-27(16-13-21)14-4-7-20-5-2-1-3-6-20/h1-7,9-10,19,21H,8,11-18H2,(H,26,28)/b7-4+
• InChIKey: ISHYRFOAEARETA-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.30224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0527669
• LogD (pH = 7.4): 2.7051215
• Log P: 4.1782737
• Molar Refractivity: 121.712 cm^3
• Polarizability: 46.321335 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: 4.58
• LOG S: -5.52
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7