1-cyclobutanecarbonyl-N-[2-hydroxy-2-(pyridin-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase ID: 616545
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NCC(c2ncccc2)O)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCC(c1ccccn1)O
• InChI: InChI=1S/C18H25N3O3/c22-16(15-6-1-2-9-19-15)12-20-17(23)13-7-10-21(11-8-13)18(24)14-4-3-5-14/h1-2,6,9,13-14,16,22H,3-5,7-8,10-12H2,(H,20,23)
• InChIKey: ZHVCCCVLAMXNCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.409104
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19498327
• LogD (pH = 7.4): 0.2407804
• Log P: 0.24139965
• Molar Refractivity: 89.3314 cm^3
• Polarizability: 34.96614 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.36
• LOG S: -1.32
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5