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

• ChemBase ID: 792240
• Molecular Formular: C29H31N3O2
• Molecular Mass: 453.57534
• Monoisotopic Mass: 453.24162725
• SMILES: C(=O)(N(C(C1CCN(C(=O)/C=C/c2ccccc2)CC1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1)/C=C/c1ccccc1
• InChI: InChI=1S/C29H31N3O2/c1-31(29(34)26-14-8-9-19-30-26)27(22-24-12-6-3-7-13-24)25-17-20-32(21-18-25)28(33)16-15-23-10-4-2-5-11-23/h2-16,19,25,27H,17-18,20-22H2,1H3/b16-15+
• InChIKey: NMCFVIMQBSLIGV-FOCLMDBBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5860343
• LogD (pH = 7.4): 4.5860505
• Log P: 4.5860505
• Molar Refractivity: 136.3952 cm^3
• Polarizability: 52.0442 Å^3
• Polar Surface Area: 53.51 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: 3.57
• LOG S: -6.15
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 7