1-cycloheptyl-6-oxo-N-(1-phenylcyclopropyl)piperidine-3-carboxamide

• ChemBase ID: 772278
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: N1(CC(C(=O)NC2(CC2)c2ccccc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C22H30N2O2/c25-20-13-12-17(16-24(20)19-10-6-1-2-7-11-19)21(26)23-22(14-15-22)18-8-4-3-5-9-18/h3-5,8-9,17,19H,1-2,6-7,10-16H2,(H,23,26)
• InChIKey: CNDLHCTWMLNPQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptyl-6-oxo-N-(1-phenylcyclopropyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-cycloheptyl-6-oxo-N-(1-phenylcyclopropyl)piperidine-3-carboxamide
• Synonyms: 1-cycloheptyl-6-oxo-N-(1-phenylcyclopropyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Log P: 3.2416663
• Molar Refractivity: 101.889 cm^3
• Polarizability: 40.019978 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.0813
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.241666
• LogD (pH = 7.4): 3.2416663

供应商提供(Chembridge)

• Log P: 3.81
• LOG S: -4.72
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1