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

• ChemBase ID: 318210
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: N1(C(=O)CCc2ccncc2)CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C21H24N2O3/c1-26-19-7-3-2-6-18(19)21(25)17-5-4-14-23(15-17)20(24)9-8-16-10-12-22-13-11-16/h2-3,6-7,10-13,17H,4-5,8-9,14-15H2,1H3
• InChIKey: NKGYHCCOBSSWDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.925415
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.18732
• LogD (pH = 7.4): 2.3021448
• Log P: 2.3038857
• Molar Refractivity: 99.9335 cm^3
• Polarizability: 38.646236 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.14
• LOG S: -3.02
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 5