1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide

• ChemBase ID: 565481
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: N1(C(=O)CCC(C(=O)NCCCCc2ncccc2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCCCCc1ccccn1
• InChI: InChI=1S/C21H32N4O3/c26-20-8-7-18(17-25(20)12-11-24-13-15-28-16-14-24)21(27)23-10-4-2-6-19-5-1-3-9-22-19/h1,3,5,9,18H,2,4,6-8,10-17H2,(H,23,27)
• InChIKey: VXOSTOVGYOVIML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide
• Synonyms: 1-[2-(4-morpholinyl)ethyl]-6-oxo-N-[4-(2-pyridinyl)butyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.658439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9697881
• LogD (pH = 7.4): 0.20151539
• Log P: 0.24268012
• Molar Refractivity: 107.6429 cm^3
• Polarizability: 42.00751 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.58
• LOG S: -1.64
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 9