N-methyl-N-[2-(2-methylphenyl)-1-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}ethyl]cyclobutanecarboxamide

• ChemBase ID: 693179
• Molecular Formular: C29H36N2O2
• Molecular Mass: 444.60834
• Monoisotopic Mass: 444.2776784
• SMILES: N(C(=O)C1CCC1)(C(Cc1c(C)cccc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1)C
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)/C=C/c1ccccc1)Cc1ccccc1C)C)C1CCC1
• InChI: InChI=1S/C29H36N2O2/c1-22-9-6-7-12-26(22)21-27(30(2)29(33)25-13-8-14-25)24-17-19-31(20-18-24)28(32)16-15-23-10-4-3-5-11-23/h3-7,9-12,15-16,24-25,27H,8,13-14,17-21H2,1-2H3/b16-15+
• InChIKey: MSWCJFKVFKAHIY-FOCLMDBBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.301483
• LogD (pH = 7.4): 5.3014846
• Log P: 5.3014846
• Molar Refractivity: 135.295 cm^3
• Polarizability: 51.968964 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.62
• LOG S: -5.95
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7