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

• ChemBase ID: 724911
• Molecular Formular: C27H32N2O3
• Molecular Mass: 432.55458
• Monoisotopic Mass: 432.24129289
• SMILES: N(c1c(cc(cc1)OC)OC)C(=O)CCC1CCN(Cc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CCC1CCN(CC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H32N2O3/c1-31-24-10-11-25(26(18-24)32-2)28-27(30)12-8-20-13-15-29(16-14-20)19-21-7-9-22-5-3-4-6-23(22)17-21/h3-7,9-11,17-18,20H,8,12-16,19H2,1-2H3,(H,28,30)
• InChIKey: KTKWUSFNFKKVLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(2,4-dimethoxyphenyl)-3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]propanamide
• Synonyms: N-(2,4-dimethoxyphenyl)-3-[1-(2-naphthylmethyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809589
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3517864
• LogD (pH = 7.4): 2.6592178
• Log P: 4.7293596
• Molar Refractivity: 129.8126 cm^3
• Polarizability: 51.071365 Å^3
• Polar Surface Area: 50.8 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: 4.84
• LOG S: -5.25
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6