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

• ChemBase ID: 393994
• Molecular Formular: C28H30FN3O3
• Molecular Mass: 475.5545032
• Monoisotopic Mass: 475.22712006
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(NCc2c(ccc(c2)F)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)CNC1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C28H30FN3O3/c1-19-2-6-23(29)15-22(19)17-30-24-10-12-32(13-11-24)25-7-4-21(5-8-25)28(33)31-16-20-3-9-26-27(14-20)35-18-34-26/h2-9,14-15,24,30H,10-13,16-18H2,1H3,(H,31,33)
• InChIKey: SCRDZZFXFYJRLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.680733
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3494183
• LogD (pH = 7.4): 2.418351
• Log P: 4.527667
• Molar Refractivity: 134.8678 cm^3
• Polarizability: 51.05109 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: 4.73
• LOG S: -6.29
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7