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

• ChemBase ID: 546919
• Molecular Formular: C24H31N3O4
• Molecular Mass: 425.52064
• Monoisotopic Mass: 425.23145649
• SMILES: N1(C(=O)Cc2cnccc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C24H31N3O4/c1-30-21-9-8-20(22(14-21)31-2)16-26-23(28)10-7-18-6-4-12-27(17-18)24(29)13-19-5-3-11-25-15-19/h3,5,8-9,11,14-15,18H,4,6-7,10,12-13,16-17H2,1-2H3,(H,26,28)
• InChIKey: ULLIKXGILVOMHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.227407
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5627956
• LogD (pH = 7.4): 1.6426829
• Log P: 1.6438297
• Molar Refractivity: 118.5632 cm^3
• Polarizability: 46.00456 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: 3.0
• LOG S: -3.98
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7