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

• ChemBase ID: 384052
• Molecular Formular: C24H24N2O2
• Molecular Mass: 372.45956
• Monoisotopic Mass: 372.18377802
• SMILES: N1(C(=O)CCc2ncccc2)CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc2c1cccc2)CCc1ccccn1
• InChI: InChI=1S/C24H24N2O2/c27-23(14-13-20-10-3-4-15-25-20)26-16-6-9-19(17-26)24(28)22-12-5-8-18-7-1-2-11-21(18)22/h1-5,7-8,10-12,15,19H,6,9,13-14,16-17H2
• InChIKey: PTIVTMPYWKCATQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2787902
• LogD (pH = 7.4): 3.3243346
• Log P: 3.3249497
• Molar Refractivity: 109.4967 cm^3
• Polarizability: 43.67641 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.181063

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.09
• LOG S: -4.49
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5