N,2-dimethyl-N-(2-phenyl-1-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}ethyl)furan-3-carboxamide

• ChemBase ID: 436824
• Molecular Formular: C29H32N2O3
• Molecular Mass: 456.57598
• Monoisotopic Mass: 456.24129289
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)/C=C/c3ccccc3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1)/C=C/c1ccccc1
• InChI: InChI=1S/C29H32N2O3/c1-22-26(17-20-34-22)29(33)30(2)27(21-24-11-7-4-8-12-24)25-15-18-31(19-16-25)28(32)14-13-23-9-5-3-6-10-23/h3-14,17,20,25,27H,15-16,18-19,21H2,1-2H3/b14-13+
• InChIKey: AWOMHHXXAYMNSR-BUHFOSPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-(2-phenyl-1-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}ethyl)furan-3-carboxamide
• IUPAC Traditional name: N,2-dimethyl-N-(2-phenyl-1-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}ethyl)furan-3-carboxamide
• Synonyms: N,2-dimethyl-N-(2-phenyl-1-{1-[(2E)-3-phenyl-2-propenoyl]-4-piperidinyl}ethyl)-3-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.757679
• LogD (pH = 7.4): 4.7576795
• Log P: 4.7576795
• Molar Refractivity: 136.5872 cm^3
• Polarizability: 51.556465 Å^3
• Polar Surface Area: 53.76 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: 4.34
• LOG S: -6.11
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 7