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

• ChemBase ID: 420610
• Molecular Formular: C25H33N3O4
• Molecular Mass: 439.54722
• Monoisotopic Mass: 439.24710655
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)c2cccc(c2)N(C)C)cc(c1)OC
• InChI: InChI=1S/C25H33N3O4/c1-27(2)21-9-5-8-19(13-21)25(30)28-12-6-7-18(17-28)10-11-24(29)26-20-14-22(31-3)16-23(15-20)32-4/h5,8-9,13-16,18H,6-7,10-12,17H2,1-4H3,(H,26,29)
• InChIKey: SLYQYWCJZNKVSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.275175
• LogD (pH = 7.4): 3.282383
• Log P: 3.282476
• Molar Refractivity: 128.0431 cm^3
• Polarizability: 47.81648 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.36
• LOG S: -6.15
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5