N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(2-methylphenyl)methyl]amino}piperidin-1-yl)benzamide

• ChemBase ID: 344384
• Molecular Formular: C28H31N3O3
• Molecular Mass: 457.56404
• Monoisotopic Mass: 457.23654187
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(NCc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1ccccc1C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H31N3O3/c1-20-4-2-3-5-23(20)18-29-24-12-14-31(15-13-24)25-9-7-22(8-10-25)28(32)30-17-21-6-11-26-27(16-21)34-19-33-26/h2-11,16,24,29H,12-15,17-19H2,1H3,(H,30,32)
• InChIKey: PLOZLCWSAKOAEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(2-methylphenyl)methyl]amino}piperidin-1-yl)benzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(2-methylphenyl)methyl]amino}piperidin-1-yl)benzamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-4-{4-[(2-methylbenzyl)amino]-1-piperidinyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.680734
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1781342
• LogD (pH = 7.4): 2.033355
• Log P: 4.3849654
• Molar Refractivity: 134.6514 cm^3
• Polarizability: 51.4017 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.58
• LOG S: -6.02
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7