N-(3,5-dimethoxyphenyl)-3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]propanamide

• ChemBase ID: 362084
• Molecular Formular: C24H29FN2O5
• Molecular Mass: 444.4958632
• Monoisotopic Mass: 444.20605026
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)c2ccc(c(c2)F)OC)cc(c1)OC
• InChI: InChI=1S/C24H29FN2O5/c1-30-19-12-18(13-20(14-19)31-2)26-23(28)9-6-16-5-4-10-27(15-16)24(29)17-7-8-22(32-3)21(25)11-17/h7-8,11-14,16H,4-6,9-10,15H2,1-3H3,(H,26,28)
• InChIKey: XIENJECPSPIKIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]propanamide
• Synonyms: N-(3,5-dimethoxyphenyl)-3-[1-(3-fluoro-4-methoxybenzoyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1594627
• LogD (pH = 7.4): 3.1594625
• Log P: 3.1594627
• Molar Refractivity: 120.2941 cm^3
• Polarizability: 45.22293 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.09
• LOG S: -5.41
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5