3-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 794835
• Molecular Formular: C24H33N3O4
• Molecular Mass: 427.53652
• Monoisotopic Mass: 427.24710655
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C24H33N3O4/c1-24(2)16-20(28)15-21(31-24)23(30)27-13-6-7-18(17-27)9-10-22(29)26(3)14-11-19-8-4-5-12-25-19/h4-5,8,12,15,18H,6-7,9-11,13-14,16-17H2,1-3H3
• InChIKey: XTWIBXNUIAPUSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[1-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• Synonyms: 3-{1-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-3-piperidinyl}-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.369007
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3647385
• LogD (pH = 7.4): 1.4081287
• Log P: 1.4087132
• Molar Refractivity: 119.4191 cm^3
• Polarizability: 45.914852 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.53
• LOG S: -3.46
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 7