N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(piperidin-4-yl)piperidin-3-yl]propanamide

• ChemBase ID: 675908
• Molecular Formular: C22H35N3O3
• Molecular Mass: 389.5316
• Monoisotopic Mass: 389.267842
• SMILES: N1(CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1)C1CCNCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C1CCNCC1
• InChI: InChI=1S/C22H35N3O3/c1-27-20-7-6-18(21(14-20)28-2)15-24-22(26)8-5-17-4-3-13-25(16-17)19-9-11-23-12-10-19/h6-7,14,17,19,23H,3-5,8-13,15-16H2,1-2H3,(H,24,26)
• InChIKey: NMRBFLBZPCFFNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(piperidin-4-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(piperidin-4-yl)piperidin-3-yl]propanamide
• Synonyms: 3-(1,4'-bipiperidin-3-yl)-N-(2,4-dimethoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.590494
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.312978
• LogD (pH = 7.4): -2.128291
• Log P: 1.4440262
• Molar Refractivity: 111.8834 cm^3
• Polarizability: 43.945557 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.89
• LOG S: -3.65
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 8