(2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide

• ChemBase ID: 500767
• Molecular Formular: C29H36N2O2
• Molecular Mass: 444.60834
• Monoisotopic Mass: 444.2776784
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)/C=C/c2ccccc2)CC2OCCC2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)/C=C/c1ccccc1
• InChI: InChI=1S/C29H36N2O2/c32-29(13-12-23-7-2-1-3-8-23)31(22-28-11-6-18-33-28)21-24-14-16-30(17-15-24)27-19-25-9-4-5-10-26(25)20-27/h1-5,7-10,12-13,24,27-28H,6,11,14-22H2/b13-12+
• InChIKey: DPHJXKQMSVYHJX-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide
• Synonyms: (2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-3-phenyl-N-(tetrahydro-2-furanylmethyl)acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4041048
• LogD (pH = 7.4): 2.6701913
• Log P: 4.7952814
• Molar Refractivity: 135.5467 cm^3
• Polarizability: 52.17714 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.89
• LOG S: -5.76
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7