N-(3,5-dimethoxyphenyl)-3-{1-[3-(pyridin-3-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase ID: 372903
• Molecular Formular: C24H31N3O4
• Molecular Mass: 425.52064
• Monoisotopic Mass: 425.23145649
• SMILES: N1(C(=O)CCc2cnccc2)CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)CCc2cccnc2)cc(c1)OC
• InChI: InChI=1S/C24H31N3O4/c1-30-21-13-20(14-22(15-21)31-2)26-23(28)9-7-19-6-4-12-27(17-19)24(29)10-8-18-5-3-11-25-16-18/h3,5,11,13-16,19H,4,6-10,12,17H2,1-2H3,(H,26,28)
• InChIKey: NDFYAUAJISXFNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-3-{1-[3-(pyridin-3-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-3-{1-[3-(pyridin-3-yl)propanoyl]piperidin-3-yl}propanamide
• Synonyms: N-(3,5-dimethoxyphenyl)-3-{1-[3-(3-pyridinyl)propanoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.289582
• LogD (pH = 7.4): 2.380171
• Log P: 2.3814938
• Molar Refractivity: 120.11 cm^3
• Polarizability: 45.997513 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.67
• LOG S: -4.91
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7