1-cyclopropyl-N-(2-methylpropyl)-6-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxamide

• ChemBase ID: 480702
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: N1(CC(C(=O)N(CC(C)C)C/C=C/c2ccccc2)CCC1=O)C1CC1
• Canonical SMILES: CC(CN(C(=O)C1CCC(=O)N(C1)C1CC1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C22H30N2O2/c1-17(2)15-23(14-6-9-18-7-4-3-5-8-18)22(26)19-10-13-21(25)24(16-19)20-11-12-20/h3-9,17,19-20H,10-16H2,1-2H3/b9-6+
• InChIKey: SDVMZYFLFCAUNY-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-N-(2-methylpropyl)-6-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopropyl-N-(2-methylpropyl)-6-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxamide
• Synonyms: 1-cyclopropyl-N-isobutyl-6-oxo-N-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 3.151951
• LogD (pH = 7.4): 3.1519535
• Log P: 3.1519535
• Molar Refractivity: 105.3437 cm^3
• Polarizability: 40.58864 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 2

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.02
• LOG S: -4.36
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2