{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[(2E)-3-(furan-2-yl)prop-2-en-1-yl](oxolan-2-ylmethyl)amine

• ChemBase ID: 503430
• Molecular Formular: C27H36N2O2
• Molecular Mass: 420.58694
• Monoisotopic Mass: 420.2776784
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(CC2OCCC2)C/C=C/c2occc2)CC1
• Canonical SMILES: C1COC(C1)CN(CC1CCN(CC1)C1Cc2c(C1)cccc2)C/C=C/c1ccco1
• InChI: InChI=1S/C27H36N2O2/c1-2-7-24-19-25(18-23(24)6-1)29-14-11-22(12-15-29)20-28(21-27-10-5-17-31-27)13-3-8-26-9-4-16-30-26/h1-4,6-9,16,22,25,27H,5,10-15,17-21H2/b8-3+
• InChIKey: BCZZAPLMCNLTPJ-FPYGCLRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[(2E)-3-(furan-2-yl)prop-2-en-1-yl](oxolan-2-ylmethyl)amine
• IUPAC Traditional name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[(2E)-3-(furan-2-yl)prop-2-en-1-yl](oxolan-2-ylmethyl)amine
• Synonyms: (2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-3-(2-furyl)-N-(tetrahydro-2-furanylmethyl)-2-propen-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7952213
• LogD (pH = 7.4): 0.96206695
• Log P: 4.6035905
• Molar Refractivity: 128.1814 cm^3
• Polarizability: 49.356525 Å^3
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.74
• LOG S: -4.38
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 8