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

• ChemBase ID: 483191
• Molecular Formular: C22H28N2O
• Molecular Mass: 336.47052
• Monoisotopic Mass: 336.22016353
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC/C(=C/c2occc2)/C)CCC1
• Canonical SMILES: C/C(=C\c1ccco1)/CNC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H28N2O/c1-17(12-22-9-5-11-25-22)15-23-20-8-4-10-24(16-20)21-13-18-6-2-3-7-19(18)14-21/h2-3,5-7,9,11-12,20-21,23H,4,8,10,13-16H2,1H3/b17-12+
• InChIKey: TUAVBQPCYPKAGO-SFQUDFHCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4660559
• LogD (pH = 7.4): 1.9680378
• Log P: 4.042117
• Molar Refractivity: 103.8752 cm^3
• Polarizability: 40.20128 Å^3
• Polar Surface Area: 28.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.25
• LOG S: -4.01
• Polar Surface Area: 28.41 Å^2
• Rotatable Bonds: 5