N-({1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 504288
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C(=O)(c1cc2c(OCO2)cc1)NCC1CN(C/C(=C/c2occc2)/C)CCC1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCCC(C1)CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H26N2O4/c1-16(10-19-5-3-9-26-19)13-24-8-2-4-17(14-24)12-23-22(25)18-6-7-20-21(11-18)28-15-27-20/h3,5-7,9-11,17H,2,4,8,12-15H2,1H3,(H,23,25)/b16-10+
• InChIKey: PXLZMQYBIIBQSS-MHWRWJLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-({1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-({1-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-3-piperidinyl}methyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.616135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20429753
• LogD (pH = 7.4): 1.9784261
• Log P: 2.837756
• Molar Refractivity: 107.5744 cm^3
• Polarizability: 41.134823 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.27
• LOG S: -3.84
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 6