2-{3-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 844898
• Molecular Formular: C27H26N2O3
• Molecular Mass: 426.50694
• Monoisotopic Mass: 426.1943427
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C27H26N2O3/c30-25(13-15-29-17-22-8-3-4-10-24(22)27(29)32)28-14-5-9-23(18-28)26(31)21-12-11-19-6-1-2-7-20(19)16-21/h1-4,6-8,10-12,16,23H,5,9,13-15,17-18H2
• InChIKey: NEBDLXLIEZSFPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-{3-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-3-oxopropyl}-3H-isoindol-1-one
• Synonyms: 2-{3-[3-(2-naphthoyl)-1-piperidinyl]-3-oxopropyl}-1-isoindolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.257464
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3506048
• LogD (pH = 7.4): 3.350605
• Log P: 3.350605
• Molar Refractivity: 124.3792 cm^3
• Polarizability: 48.486015 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.05
• LOG S: -4.93
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5