N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N,2,2-trimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase ID: 468599
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C23H30N2O3/c1-23(2)14-20(26)13-21(28-23)22(27)24(3)18-9-6-10-25(15-18)19-11-16-7-4-5-8-17(16)12-19/h4-5,7-8,13,18-19H,6,9-12,14-15H2,1-3H3
• InChIKey: KUONBJJBDBCCIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N,2,2-trimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N,6,6-trimethyl-4-oxo-5H-pyran-2-carboxamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N,2,2-trimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.3735
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.20446114
• LogD (pH = 7.4): 1.9759805
• Log P: 2.7557828
• Molar Refractivity: 111.2673 cm^3
• Polarizability: 42.55002 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.57
• LOG S: -3.54
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3