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

• ChemBase ID: 469712
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(c2cc3c(OCO3)cc2)CCC(NCC(=O)Nc2c(C)cccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1C)CNC1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O3/c1-15-4-2-3-5-18(15)23-21(25)13-22-16-8-10-24(11-9-16)17-6-7-19-20(12-17)27-14-26-19/h2-7,12,16,22H,8-11,13-14H2,1H3,(H,23,25)
• InChIKey: LPEPEJDYGUXWFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.644074
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.070025064
• LogD (pH = 7.4): 1.5893589
• Log P: 2.773988
• Molar Refractivity: 105.813 cm^3
• Polarizability: 40.175518 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.2
• LOG S: -3.76
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 5