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

• ChemBase ID: 334350
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: c12cc(NC(=O)CCC3CCN(C/C(=C/C)/C)CC3)ccc1OCCO2
• Canonical SMILES: C/C=C(/CN1CCC(CC1)CCC(=O)Nc1ccc2c(c1)OCCO2)\C
• InChI: InChI=1S/C21H30N2O3/c1-3-16(2)15-23-10-8-17(9-11-23)4-7-21(24)22-18-5-6-19-20(14-18)26-13-12-25-19/h3,5-6,14,17H,4,7-13,15H2,1-2H3,(H,22,24)/b16-3+
• InChIKey: MJAKFWYQRSIQAG-HQYXKAPLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18378495
• LogD (pH = 7.4): 1.0895492
• Log P: 3.2051308
• Molar Refractivity: 105.899 cm^3
• Polarizability: 40.32771 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.08
• LOG S: -4.4
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6