1-{2-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one

• ChemBase ID: 401710
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: N1(C(=O)CN2C(=O)CCCC2)CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)CN1CCCCC1=O
• InChI: InChI=1S/C23H26N2O3/c26-21-9-3-4-12-25(21)16-22(27)24-13-5-8-20(15-24)23(28)19-11-10-17-6-1-2-7-18(17)14-19/h1-2,6-7,10-11,14,20H,3-5,8-9,12-13,15-16H2
• InChIKey: GCIAZANBSSOKHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one
• IUPAC Traditional name: 1-{2-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one
• Synonyms: 1-{2-[3-(2-naphthoyl)-1-piperidinyl]-2-oxoethyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.317625
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1797621
• LogD (pH = 7.4): 2.1797621
• Log P: 2.1797621
• Molar Refractivity: 107.951 cm^3
• Polarizability: 42.78706 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.5
• LOG S: -2.78
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4