N-[(1-hydroxycyclohexyl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 603295
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C(=O)CCC(C(=O)NCC2(O)CCCCC2)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCC1(O)CCCCC1
• InChI: InChI=1S/C20H29N3O3/c24-18-8-7-16(14-23(18)13-9-17-6-2-5-12-21-17)19(25)22-15-20(26)10-3-1-4-11-20/h2,5-6,12,16,26H,1,3-4,7-11,13-15H2,(H,22,25)
• InChIKey: PNNUHUHZWZCUIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-hydroxycyclohexyl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[(1-hydroxycyclohexyl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• Synonyms: N-[(1-hydroxycyclohexyl)methyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.363396
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6982703
• LogD (pH = 7.4): 0.7416589
• Log P: 0.7422434
• Molar Refractivity: 98.3894 cm^3
• Polarizability: 38.643143 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.08
• LOG S: -3.27
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6