1-cyclobutanecarbonyl-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide

• ChemBase ID: 453602
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NCC(c2cc(OC)ccc2)O)CC1
• Canonical SMILES: COc1cccc(c1)C(CNC(=O)C1CCN(CC1)C(=O)C1CCC1)O
• InChI: InChI=1S/C20H28N2O4/c1-26-17-7-3-6-16(12-17)18(23)13-21-19(24)14-8-10-22(11-9-14)20(25)15-4-2-5-15/h3,6-7,12,14-15,18,23H,2,4-5,8-11,13H2,1H3,(H,21,24)
• InChIKey: HUNHVAQVXPKTHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonyl-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclobutanecarbonyl-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide
• Synonyms: 1-(cyclobutylcarbonyl)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.028026
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0677391
• LogD (pH = 7.4): 1.0677396
• Log P: 1.0677397
• Molar Refractivity: 98.3986 cm^3
• Polarizability: 38.377045 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.04
• LOG S: -2.72
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6