N-(2H-1,3-benzodioxol-5-yl)-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-amine

• ChemBase ID: 741858
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N1(C/C(=C/c2occc2)/C)CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N2O3/c1-15(10-18-5-3-9-23-18)12-22-8-2-4-17(13-22)21-16-6-7-19-20(11-16)25-14-24-19/h3,5-7,9-11,17,21H,2,4,8,12-14H2,1H3/b15-10+
• InChIKey: CDMQEUUBRUCINH-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6081287
• LogD (pH = 7.4): 2.381388
• Log P: 3.1914632
• Molar Refractivity: 98.8531 cm^3
• Polarizability: 37.595154 Å^3
• Polar Surface Area: 46.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.08
• LOG S: -3.61
• Polar Surface Area: 46.87 Å^2
• Rotatable Bonds: 5