1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase ID: 337259
• Molecular Formular: C24H24N2O2
• Molecular Mass: 372.45956
• Monoisotopic Mass: 372.18377802
• SMILES: N1(C(=O)CCc2ccncc2)CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)CCc1ccncc1
• InChI: InChI=1S/C24H24N2O2/c27-23(10-7-18-11-13-25-14-12-18)26-15-3-6-22(17-26)24(28)21-9-8-19-4-1-2-5-20(19)16-21/h1-2,4-5,8-9,11-14,16,22H,3,6-7,10,15,17H2
• InChIKey: AYMOPDUGOZCRNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• Synonyms: 2-naphthyl{1-[3-(4-pyridinyl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.318542
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3344681
• LogD (pH = 7.4): 3.449293
• Log P: 3.4510338
• Molar Refractivity: 109.9205 cm^3
• Polarizability: 43.673313 Å^3
• Polar Surface Area: 50.27 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: 3.09
• LOG S: -4.42
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5