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

• ChemBase ID: 333641
• Molecular Formular: C26H32N2O3
• Molecular Mass: 420.54388
• Monoisotopic Mass: 420.24129289
• SMILES: N1(Cc2ccc(C#C)cc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1ccc(cc1)C#C
• InChI: InChI=1S/C26H32N2O3/c1-4-20-7-9-22(10-8-20)19-28-15-5-6-21(18-28)11-14-26(29)27-17-23-12-13-24(30-2)16-25(23)31-3/h1,7-10,12-13,16,21H,5-6,11,14-15,17-19H2,2-3H3,(H,27,29)
• InChIKey: QYPKLFTYHQIYLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.441677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5319683
• LogD (pH = 7.4): 2.171987
• Log P: 3.6755764
• Molar Refractivity: 121.5119 cm^3
• Polarizability: 47.956074 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.22
• LOG S: -4.52
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8