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

• ChemBase ID: 540265
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: N1(Cc2ncccc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C23H31N3O3/c1-28-21-10-9-19(22(14-21)29-2)15-25-23(27)11-8-18-6-5-13-26(16-18)17-20-7-3-4-12-24-20/h3-4,7,9-10,12,14,18H,5-6,8,11,13,15-17H2,1-2H3,(H,25,27)
• InChIKey: UVGALHZLUXSUIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-[1-(2-pyridinylmethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.246911
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17931376
• LogD (pH = 7.4): 1.8922946
• Log P: 2.3885405
• Molar Refractivity: 113.6605 cm^3
• Polarizability: 44.474606 Å^3
• Polar Surface Area: 63.69 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: 2.46
• LOG S: -3.43
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7