3-[3-(3-methoxybenzoyl)piperidin-1-yl]propanamide

• ChemBase ID: 606983
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: C(=O)(C1CN(CCC(=O)N)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)CCC(=O)N
• InChI: InChI=1S/C16H22N2O3/c1-21-14-6-2-4-12(10-14)16(20)13-5-3-8-18(11-13)9-7-15(17)19/h2,4,6,10,13H,3,5,7-9,11H2,1H3,(H2,17,19)
• InChIKey: OLMOYPZYRWHIAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3-methoxybenzoyl)piperidin-1-yl]propanamide
• IUPAC Traditional name: 3-[3-(3-methoxybenzoyl)piperidin-1-yl]propanamide
• Synonyms: 3-[3-(3-methoxybenzoyl)piperidin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.84364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8443149
• LogD (pH = 7.4): -0.07664987
• Log P: 0.9238088
• Molar Refractivity: 81.1025 cm^3
• Polarizability: 31.480686 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.81
• LOG S: -2.01
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 6